Mrv1718011151811042D          

 17 17  0  0  0  0            999 V2000
   -0.3562    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13214

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
XRVJPLDTMUSSDE-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O3S

> <MOLECULAR_WEIGHT>
254.3

> <EXACT_MASS>
254.072513493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.1229712376524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)-3-methylbut-2-enamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.1252482106666664

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.408088221327244

> <JCHEM_PKA_STRONGEST_BASIC>
2.1082614612770136

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
67.0854

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfadicramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfadicramide

> <SYNONYMS>
Sulfadicramide; Sulfadicrolamide

$$$$