LS1
  Mrv0541 02241213522D          

 23 25  0  0  0  0            999 V2000
    0.8234   -3.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    3.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  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
 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
M  END
> <DATABASE_ID>
DB08122

> <DATABASE_NAME>
drugbank

> <SMILES>
CNS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-

> <INCHI_KEY>
InChIKey=IKASAFLVQIJQOK-UVTDQMKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00811742433835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.083412051

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.335687431666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
329.374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.331345399381732

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.637907681985128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3171062210681055

> <JCHEM_POLAR_SURFACE_AREA>
87.30000000000001

> <JCHEM_REFRACTIVITY>
90.98559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

$$$$