FRV
  Mrv0541 02241213392D          

 27 30  0  0  0  0            999 V2000
    2.3275   15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   15.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   14.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   15.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   15.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   13.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   14.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   15.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   15.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   16.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   14.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   16.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   16.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   16.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   15.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   16.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   16.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   15.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   16.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   15.5525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   14.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   15.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   15.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   16.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   15.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   16.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   13.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  4  5  1  0  0  0  0
  6 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  2  0  0  0  0
 11  7  1  0  0  0  0
 12 16  1  0  0  0  0
 12  1  2  0  0  0  0
 13 25  1  0  0  0  0
 13 24  1  0  0  0  0
 14 13  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  2  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  2  0  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07791

> <DATABASE_NAME>
drugbank

> <SMILES>
CNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)

> <INCHI_KEY>
MZWCVBFANHIPTJ-UHFFFAOYSA-N

> <FORMULA>
C18H20N6O2S

> <MOLECULAR_WEIGHT>
384.455

> <EXACT_MASS>
384.136844604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08952443280190192

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88374327373549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6450662100000004

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.580935109308587

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.62713725840448

> <JCHEM_PKA_STRONGEST_BASIC>
5.99383507995165

> <JCHEM_POLAR_SURFACE_AREA>
101.8

> <JCHEM_REFRACTIVITY>
102.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE

$$$$