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PUBCHEM-ZINC00486808

 MMsINC code: MMs02691957
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#N)c1ccccc1
InChI:   InChI=1/C13H10N2O2S/c14-10-11-5-4-6-12(9-11)15-18(16,17)13-7-2-1-3-8-13/h1-9,15H

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Potential Energy
Epot(MMFF94)=38.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.39765  SlogP: 2.35908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271801  Sterimol/B1: 2.82859  Sterimol/B2: 3.60805  Sterimol/B3: 4.51143
  Sterimol/B4: 6.57182  Sterimol/L: 11.6435 
 
 Surface and Volume Properties
  Accessible surface: 454.211  Positive charged surface: 217.483  Negative charged surface: 236.728  Volume: 230.375
  Hydrophobic surface: 295.454  Hydrophilic surface: 158.757
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.