HDT
  Mrv0541 02231216022D          

 26 29  0  0  0  0            999 V2000
   -0.8341    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -2.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    4.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    3.2869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -3.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02197

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C3C=CC=CN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)

> <INCHI_KEY>
NKORVPQBJCGYEC-UHFFFAOYSA-N

> <FORMULA>
C17H14N6O2S

> <MOLECULAR_WEIGHT>
366.397

> <EXACT_MASS>
366.089894412

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.017790847544984063

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99367429012736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5138584426666672

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.588530731143464

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.666514491256212

> <JCHEM_PKA_STRONGEST_BASIC>
5.262938672236966

> <JCHEM_POLAR_SURFACE_AREA>
115.27000000000001

> <JCHEM_REFRACTIVITY>
97.8325

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02197

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

$$$$