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PUBCHEM-ZINC06030454

 MMsINC code: MMs03502959
Type: Neutral
Formula: C6H8OS
SMILES:   S1C(C)C(=CC1=O)C
InChI:   InChI=1/C6H8OS/c1-4-3-6(7)8-5(4)2/h3,5H,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.53005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.195 g/mol  logS: -1.96855  SlogP: 1.5946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183514  Sterimol/B1: 2.49127  Sterimol/B2: 3.17032  Sterimol/B3: 3.46649
  Sterimol/B4: 4.99334  Sterimol/L: 8.81427 
 
 Surface and Volume Properties
  Accessible surface: 298.46  Positive charged surface: 151.941  Negative charged surface: 146.519  Volume: 123.625
  Hydrophobic surface: 174.361  Hydrophilic surface: 124.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.