Mrv1909 11111922042D          

 27 30  0  0  0  0            999 V2000
   -2.3768   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -3.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -3.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.8600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    3.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  4  2  0  0  0  0
  2 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08125

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=CC=CC=C2\C1=C\NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-

> <INCHI_KEY>
BOMPRXSVSIPRDT-PTNGSMBKSA-N

> <FORMULA>
C18H14N4O3S2

> <MOLECULAR_WEIGHT>
398.459

> <EXACT_MASS>
398.050731714

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8510949875526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.3366886656666663

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.187347377252973

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.902149552749972

> <JCHEM_PKA_STRONGEST_BASIC>
0.5911642642051497

> <JCHEM_POLAR_SURFACE_AREA>
100.19000000000001

> <JCHEM_REFRACTIVITY>
105.4449

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide

$$$$