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PUBCHEM-ZINC00976693

 MMsINC code: MMs02747672
Type: Neutral
Formula: C11H9NS
SMILES:   s1c2c(cc(cc2)C#N)c(C)c1C
InChI:   InChI=1/C11H9NS/c1-7-8(2)13-11-4-3-9(6-12)5-10(7)11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -3.7101  SlogP: 3.38982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206993  Sterimol/B1: 2.19936  Sterimol/B2: 2.51223  Sterimol/B3: 2.52346
  Sterimol/B4: 6.14463  Sterimol/L: 12.0333 
 
 Surface and Volume Properties
  Accessible surface: 380.962  Positive charged surface: 185.253  Negative charged surface: 190.97  Volume: 187.625
  Hydrophobic surface: 302.089  Hydrophilic surface: 78.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.