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PUBCHEM-ZINC06030548

 MMsINC code: MMs03503059
Type: Neutral
Formula: C6H8OS
SMILES:   S1C(=O)C(=CC1C)C
InChI:   InChI=1/C6H8OS/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.73212 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: 0.118076  Sterimol/B1: 2.49093  Sterimol/B2: 2.93147  Sterimol/B3: 3.52379
  Sterimol/B4: 4.3401  Sterimol/L: 9.17106 
 
 Surface and Volume Properties
  Accessible surface: 303.131  Positive charged surface: 163.554  Negative charged surface: 139.578  Volume: 123.375
  Hydrophobic surface: 175.72  Hydrophilic surface: 127.411
 
 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.