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APOLLO-ZINC00163136

 MMsINC code: MMs00047020
Type: Neutral
Formula: C7H8OS
SMILES:   s1cccc1CC(=O)C
InChI:   InChI=1/C7H8OS/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.206 g/mol  logS: -1.56529  SlogP: 1.87957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0928685  Sterimol/B1: 2.94285  Sterimol/B2: 3.28328  Sterimol/B3: 3.40573
  Sterimol/B4: 3.81825  Sterimol/L: 10.5721 
 
 Surface and Volume Properties
  Accessible surface: 320.495  Positive charged surface: 168.526  Negative charged surface: 151.969  Volume: 135.75
  Hydrophobic surface: 287.743  Hydrophilic surface: 32.752
 
 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.