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PUBCHEM-ZINC05900441

 MMsINC code: MMs03435770
Type: Neutral
Formula: C11H14O5S2
SMILES:   S(OCc1ccccc1)(=O)(=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C11H14O5S2/c12-17(13)7-6-11(9-17)18(14,15)16-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=28.5001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.36 g/mol  logS: -2.18595  SlogP: 0.9865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628685  Sterimol/B1: 3.30772  Sterimol/B2: 3.69223  Sterimol/B3: 3.73606
  Sterimol/B4: 5.46129  Sterimol/L: 14.2216 
 
 Surface and Volume Properties
  Accessible surface: 468.888  Positive charged surface: 215.172  Negative charged surface: 253.716  Volume: 236.625
  Hydrophobic surface: 318.141  Hydrophilic surface: 150.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.