LS4
  Mrv0541 02241213532D          

 27 30  0  0  0  0            999 V2000
   -0.1809    2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    3.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -2.2532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -3.9630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -2.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  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>
InChIKey=BOMPRXSVSIPRDT-PTNGSMBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82274455125907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.050731714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14N4O3S2

> <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_MASS>
398.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.187326273823231

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.902149552749972

> <JCHEM_PKA_STRONGEST_BASIC>
0.5911642642347786

> <JCHEM_POLAR_SURFACE_AREA>
100.19000000000001

> <JCHEM_REFRACTIVITY>
105.44489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

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

> <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

$$$$