Microsource Spectrum01500547

01500547
  -ISIS-  05100513512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.7417   -1.5667    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.9042   -1.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -2.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 13 16  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
>  <ID> (446)
01500547

>  <MOLENAME> (446)
SULFAMERAZINE

>  <plate> (446)
013012

>  <position> (446)
D11

>  <therap> (446)
antibacterial

>  <cas#> (446)
127-79-7

>  <source> (446)
synthetic

$$$$

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1	01500547

InChI=1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H

To be implemented TODO

Library	Microsource Spectrum
ID	01500547
Name	SULFAMERAZINE
Formula	C11H12N4O2S
Molecular Weight	264.304

Format	Plate	Well
384	3	H22
96	12	D11

Physicochemical Properties

ACG 0

AOH 0

ARB 12

AT 18

AlogP98 0.596

B 0

BAG 0

BIC 0.626

BON 19.000

Br 0

CHI-0 13.173

CHI-1 8.471

CHI-2 8.287

CHI-3_C 1.976

CHI-3_CH 0

CHI-3_P 5.981

CHI-V-0 10.477

CHI-V-1 6.636

CHI-V-2 5.379

CHI-V-3_C 0.934

CHI-V-3_CH 0

CHI-V-3_P 3.555

CIC 1.195

Cl 0

E-ADJ-mag 310.764

E-DIST-mag 2954.055

F 0

FRB 0.158

GDI 5.804

GRA 0.747

HA1 6

HA2 6

HAL 0

HD1 2

HD2 1.000

Hbond acceptor 4

Hbond donor 3.000

I 0

IAC-Total 56.133

IC 2.975

JX 2.151

KS1 14.410

KS2 5.970

Kappa-1 14.410

Kappa-1-AM 12.311

Kappa-2 5.970

Kappa-2-AM 4.613

Kappa-3 3.996

Kappa-3-AM 2.961

LGP 2.249

MR 68.476

N 4

NO2 0

O 2

OSO 0

P 0

PHI 3.155

POL 106.350

ROT 3.000

Rotlbonds 3.000

S 1.000

SC-0 18

SC-1 19.000

SC-2 27.000

SC-3_C 8

SC-3_CH 0

SC-3_P 31.000

SIC 0.713

SO 0

SO2 2

TDI 10

TRA 1.000

V-ADJ-mag 199.421

V-DIST-mag 2602.097

Wiener 627.000

ZI1 92

Zagreb 92

show 66 more...

Sample Information

therap antibacterial

source synthetic

cas# 127-79-7

weight 264.30358

position D11

Relevant Screens

Screen ID	Screen Name	Compound Activity
161	Trafficking Pathways in Root Tip	no information