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PUBCHEM-ZINC00329980

 MMsINC code: MMs02656332
Type: Neutral
Formula: C10H12O3S2
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)C)c1S
InChI:   InChI=1/C10H12O3S2/c1-4-13-9(12)8-5(2)7(6(3)11)10(14)15-8/h14H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=46.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -3.70247  SlogP: 2.72452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451723  Sterimol/B1: 2.90628  Sterimol/B2: 3.52325  Sterimol/B3: 4.54709
  Sterimol/B4: 4.59186  Sterimol/L: 14.0805 
 
 Surface and Volume Properties
  Accessible surface: 450.341  Positive charged surface: 236.313  Negative charged surface: 214.028  Volume: 216.125
  Hydrophobic surface: 313.948  Hydrophilic surface: 136.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.