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PUBCHEM-ZINC06037222

 MMsINC code: MMs03507250
Type: Neutral
Formula: C8H12OS
SMILES:   S1C(C)C(=O)C=C1C(C)C
InChI:   InChI=1/C8H12OS/c1-5(2)8-4-7(9)6(3)10-8/h4-6H,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -2.37209  SlogP: 2.2307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166102  Sterimol/B1: 2.51293  Sterimol/B2: 3.13756  Sterimol/B3: 3.25593
  Sterimol/B4: 4.50158  Sterimol/L: 10.6853 
 
 Surface and Volume Properties
  Accessible surface: 349.252  Positive charged surface: 214.335  Negative charged surface: 134.918  Volume: 157.75
  Hydrophobic surface: 218.36  Hydrophilic surface: 130.892
 
 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.