Mrv1909 11191923092D          

 24 26  0  0  0  0            999 V2000
    1.5886    2.3183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -3.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    3.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
  6 13  1  0  0  0  0
  9 13  2  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08122

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(NC1=CC=C(C=C1)S(=O)(=O)NC)=C1\C(=O)NC2=CC=CC=C12

> <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>
IKASAFLVQIJQOK-UVTDQMKNSA-N

> <FORMULA>
C16H15N3O3S

> <MOLECULAR_WEIGHT>
329.374

> <EXACT_MASS>
329.083412051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21863627728699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
87.3

> <JCHEM_REFRACTIVITY>
90.98560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <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

$$$$