14652
  -OEChem-10061700263D

 31 33  0     0  0  0  0  0  0999 V2000
    4.8541    0.0288   -0.0854 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -0.9789   -1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    1.4030   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.6712    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    1.1119   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.0069   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.0002   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    0.0204   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.6925   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.1119    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -1.1349   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    1.1555    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -1.1281   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    1.1622    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -1.3805    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    1.3762   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -0.5181    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -0.7294    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    0.6959   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.1465    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -2.0436   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    2.0558    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -2.0299   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.0650    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -2.4405    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    2.4389   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    0.1842    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091   -0.5396    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -1.5202    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -1.2353    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    1.1985   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13593

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSLIUWLPFRVCDL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3

> <INCHI_KEY>
VSLIUWLPFRVCDL-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O2S

> <MOLECULAR_WEIGHT>
272.32

> <EXACT_MASS>
272.061948808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78000443847147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfonylphenyl)imidazo[1,2-a]pyridine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.6329336543333337

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.683764117203634

> <JCHEM_PKA_STRONGEST_BASIC>
5.640073007246704

> <JCHEM_POLAR_SURFACE_AREA>
51.440000000000005

> <JCHEM_REFRACTIVITY>
74.70419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolimidine

> <JCHEM_VEBER_RULE>
0

$$$$