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PUBCHEM-ZINC05599027

 MMsINC code: MMs03319008
Type: Neutral
Formula: C11H16O2S2
SMILES:   S(=S)(OC(CC)C)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O2S2/c1-4-10(3)13-15(12,14)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.379 g/mol  logS: -4.36352  SlogP: 2.83032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064974  Sterimol/B1: 2.20994  Sterimol/B2: 3.0111  Sterimol/B3: 4.21624
  Sterimol/B4: 6.56656  Sterimol/L: 13.5332 
 
 Surface and Volume Properties
  Accessible surface: 453.181  Positive charged surface: 247.707  Negative charged surface: 205.473  Volume: 230.125
  Hydrophobic surface: 342.977  Hydrophilic surface: 110.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.