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PUBCHEM-ZINC02169346

 MMsINC code: MMs02879658
Type: Neutral
Formula: C8H10OS
SMILES:   s1c(ccc1C)C(=O)CC
InChI:   InChI=1/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -2.01898  SlogP: 2.64922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281043  Sterimol/B1: 2.37535  Sterimol/B2: 2.51184  Sterimol/B3: 3.05829
  Sterimol/B4: 4.29627  Sterimol/L: 11.7917 
 
 Surface and Volume Properties
  Accessible surface: 350.627  Positive charged surface: 196.577  Negative charged surface: 154.05  Volume: 155.875
  Hydrophobic surface: 296.365  Hydrophilic surface: 54.262
 
 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.