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SIAL-ZINC00397812

 MMsINC code: MMs03912384
Type: Neutral
Formula: C9H12OS
SMILES:   S(Cc1ccc(OC)cc1)C
InChI:   InChI=1/C9H12OS/c1-10-9-5-3-8(4-6-9)7-11-2/h3-6H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -2.4007  SlogP: 2.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389106  Sterimol/B1: 2.87567  Sterimol/B2: 2.93637  Sterimol/B3: 2.96155
  Sterimol/B4: 4.60035  Sterimol/L: 13.5217 
 
 Surface and Volume Properties
  Accessible surface: 387.501  Positive charged surface: 253.23  Negative charged surface: 134.271  Volume: 173.25
  Hydrophobic surface: 334.936  Hydrophilic surface: 52.565
 
 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.