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NCID-ZINC01729092

 MMsINC code: MMs02352257
Type: Neutral
Formula: C8H11NS
SMILES:   S(Cc1ccc(N)cc1)C
InChI:   InChI=1/C8H11NS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -2.0712  SlogP: 2.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398511  Sterimol/B1: 2.6791  Sterimol/B2: 3.1482  Sterimol/B3: 3.62332
  Sterimol/B4: 3.62363  Sterimol/L: 12.2745 
 
 Surface and Volume Properties
  Accessible surface: 360.257  Positive charged surface: 219.487  Negative charged surface: 140.77  Volume: 156.875
  Hydrophobic surface: 256.677  Hydrophilic surface: 103.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.