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PUBCHEM-ZINC00629268

 MMsINC code: MMs02715995
Type: Neutral
Formula: C23H17N3O2S2
SMILES:   S1C=Cn2cc(nc12)-c1ccc(NS(=O)(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C23H17N3O2S2/c27-30(28,21-12-8-18(9-13-21)17-4-2-1-3-5-17)25-20-10-6-19(7-11-20)22-16-26-14-15-29-23(26)24-22/h1-16,25H

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Potential Energy
Epot(MMFF94)=102.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.54 g/mol  logS: -7.5821  SlogP: 5.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635903  Sterimol/B1: 2.38039  Sterimol/B2: 3.56894  Sterimol/B3: 3.73162
  Sterimol/B4: 10.1876  Sterimol/L: 18.0665 
 
 Surface and Volume Properties
  Accessible surface: 672.115  Positive charged surface: 304.688  Negative charged surface: 358.112  Volume: 387.75
  Hydrophobic surface: 542.398  Hydrophilic surface: 129.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.