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OTAVA-ZINC00074834

 MMsINC code: MMs02553834
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1ccccc1C#N
InChI:   InChI=1/C15H14N2O2S/c1-11-7-8-14(12(2)9-11)17-20(18,19)15-6-4-3-5-13(15)10-16/h3-9,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.03204  SlogP: 2.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126388  Sterimol/B1: 2.36661  Sterimol/B2: 3.44486  Sterimol/B3: 4.67902
  Sterimol/B4: 7.25421  Sterimol/L: 12.3228 
 
 Surface and Volume Properties
  Accessible surface: 494.021  Positive charged surface: 245.155  Negative charged surface: 248.866  Volume: 263
  Hydrophobic surface: 370.268  Hydrophilic surface: 123.753
 
 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.