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CHEMBRIDGE-ZINC02913673

 MMsINC code: MMs00740946
Type: Neutral
Formula: C10H15NS
SMILES:   S(CCc1ccncc1)CCC
InChI:   InChI=1/C10H15NS/c1-2-8-12-9-5-10-3-6-11-7-4-10/h3-4,6-7H,2,5,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -1.68263  SlogP: 2.76727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608425  Sterimol/B1: 2.16132  Sterimol/B2: 3.62101  Sterimol/B3: 3.6237
  Sterimol/B4: 3.98461  Sterimol/L: 14.4352 
 
 Surface and Volume Properties
  Accessible surface: 423.432  Positive charged surface: 313.054  Negative charged surface: 110.378  Volume: 195.25
  Hydrophobic surface: 351.755  Hydrophilic surface: 71.677
 
 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.