NR2
  Mrv0541 02241214002D          

 24 25  0  0  0  0            999 V2000
   -3.5149   -0.3873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -0.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -0.3873    0.0000 C   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
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08301

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)

> <INCHI_KEY>
HDCXQTPVTAIPNZ-UHFFFAOYSA-N

> <FORMULA>
C14H15N3O5S2

> <MOLECULAR_WEIGHT>
369.416

> <EXACT_MASS>
369.045311985

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000222587398317

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6915651738876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylbenzenesulfonyl)-3-(4-sulfamoylphenyl)urea

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.5950360279999998

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.375309694012989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6011030167085107

> <JCHEM_POLAR_SURFACE_AREA>
135.42999999999998

> <JCHEM_REFRACTIVITY>
90.11270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE

$$$$