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APOLLO-ZINC02168449

 MMsINC code: MMs00050913
Type: Neutral
Formula: C9H9NS
SMILES:   S(CC#N)c1ccc(cc1)C
InChI:   InChI=1/C9H9NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -3.25757  SlogP: 2.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195951  Sterimol/B1: 2.37621  Sterimol/B2: 2.51222  Sterimol/B3: 3.03911
  Sterimol/B4: 4.73594  Sterimol/L: 13.2812 
 
 Surface and Volume Properties
  Accessible surface: 368.942  Positive charged surface: 190.494  Negative charged surface: 178.448  Volume: 164.625
  Hydrophobic surface: 242.716  Hydrophilic surface: 126.226
 
 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.