5MS
  Mrv0541 02241213152D          

 25 27  0  0  0  0            999 V2000
   -0.8719    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -2.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    1.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07175

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(NC2=CC(=NC=N2)C2=CC=CC=C2)C=C1NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)

> <INCHI_KEY>
CXQRKICWSCAUGW-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O2S

> <MOLECULAR_WEIGHT>
354.426

> <EXACT_MASS>
354.11504653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009599871370096583

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74669761319726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.0037550206666674

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.07742971179355

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20937268523238

> <JCHEM_PKA_STRONGEST_BASIC>
4.036436481600927

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
98.01059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

$$$$