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PUBCHEM-ZINC06093639

 MMsINC code: MMs03539833
Type: Neutral
Formula: C12H12OS2
SMILES:   s1c(ccc1\C=C\CCO)-c1sccc1
InChI:   InChI=1/C12H12OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h1,3-7,9,13H,2,8H2/b4-1+

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Potential Energy
Epot(MMFF94)=36.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -3.36804  SlogP: 3.8722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174999  Sterimol/B1: 2.47982  Sterimol/B2: 2.96637  Sterimol/B3: 3.0285
  Sterimol/B4: 6.19539  Sterimol/L: 16.2941 
 
 Surface and Volume Properties
  Accessible surface: 462.251  Positive charged surface: 240.18  Negative charged surface: 222.07  Volume: 224.375
  Hydrophobic surface: 399.845  Hydrophilic surface: 62.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.