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NCID-ZINC01627099

 MMsINC code: MMs02273402
Type: Neutral
Formula: C9H9NS
SMILES:   S(Cc1cc(ccc1)C)C#N
InChI:   InChI=1/C9H9NS/c1-8-3-2-4-9(5-8)6-11-7-10/h2-5H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -3.25757  SlogP: 2.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455627  Sterimol/B1: 2.39775  Sterimol/B2: 2.56201  Sterimol/B3: 3.30554
  Sterimol/B4: 5.91836  Sterimol/L: 12.5584 
 
 Surface and Volume Properties
  Accessible surface: 370.872  Positive charged surface: 193.329  Negative charged surface: 177.543  Volume: 168.875
  Hydrophobic surface: 245.083  Hydrophilic surface: 125.789
 
 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.