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PUBCHEM-ZINC01095293

 MMsINC code: MMs02768793
Type: Neutral
Formula: C8H7NS
SMILES:   S(C#N)c1ccc(cc1)C
InChI:   InChI=1/C8H7NS/c1-7-2-4-8(5-3-7)10-6-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -3.31353  SlogP: 2.5682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171853  Sterimol/B1: 2.1871  Sterimol/B2: 2.51213  Sterimol/B3: 3.03165
  Sterimol/B4: 4.7461  Sterimol/L: 11.1535 
 
 Surface and Volume Properties
  Accessible surface: 339.828  Positive charged surface: 154.579  Negative charged surface: 185.25  Volume: 148.625
  Hydrophobic surface: 260.669  Hydrophilic surface: 79.159
 
 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.