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ENAMINE-ZINC06566694

 MMsINC code: MMs01675638
Type: Neutral
Formula: C10H11NS
SMILES:   S(CC#N)c1cc(C)c(cc1)C
InChI:   InChI=1/C10H11NS/c1-8-3-4-10(7-9(8)2)12-6-5-11/h3-4,7H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.73149  SlogP: 2.91912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247939  Sterimol/B1: 2.37954  Sterimol/B2: 2.51205  Sterimol/B3: 2.7052
  Sterimol/B4: 5.30057  Sterimol/L: 13.1892 
 
 Surface and Volume Properties
  Accessible surface: 390.798  Positive charged surface: 208.037  Negative charged surface: 182.76  Volume: 183
  Hydrophobic surface: 265.105  Hydrophilic surface: 125.693
 
 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.