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ENAMINE-ZINC01577224

 MMsINC code: MMs01242789
Type: Neutral
Formula: C10H11NS
SMILES:   S(CCC#N)c1ccc(cc1)C
InChI:   InChI=1/C10H11NS/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.13949  SlogP: 3.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202192  Sterimol/B1: 2.37729  Sterimol/B2: 2.51224  Sterimol/B3: 3.01043
  Sterimol/B4: 4.97487  Sterimol/L: 13.6868 
 
 Surface and Volume Properties
  Accessible surface: 399.649  Positive charged surface: 222.501  Negative charged surface: 177.148  Volume: 184.625
  Hydrophobic surface: 284.024  Hydrophilic surface: 115.625
 
 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.