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PUBCHEM-ZINC05599028

 MMsINC code: MMs03319009
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)=61.6885 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: 0.0672589  Sterimol/B1: 2.18884  Sterimol/B2: 2.95998  Sterimol/B3: 5.00026
  Sterimol/B4: 6.03619  Sterimol/L: 13.5331 
 
 Surface and Volume Properties
  Accessible surface: 456.249  Positive charged surface: 250.401  Negative charged surface: 205.848  Volume: 231.25
  Hydrophobic surface: 345.842  Hydrophilic surface: 110.407
 
 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.