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PUBCHEM-ZINC06403583

 MMsINC code: MMs03708179
Type: Neutral
Formula: C10H12O5S2
SMILES:   s1c(C(OCC)=O)c(O)c(C(OC)=O)c1SC
InChI:   InChI=1/C10H12O5S2/c1-4-15-9(13)7-6(11)5(8(12)14-2)10(16-3)17-7/h11H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=39.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.333 g/mol  logS: -3.25293  SlogP: 2.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329389  Sterimol/B1: 2.81673  Sterimol/B2: 3.41529  Sterimol/B3: 4.32287
  Sterimol/B4: 6.12416  Sterimol/L: 15.0099 
 
 Surface and Volume Properties
  Accessible surface: 493.95  Positive charged surface: 303.271  Negative charged surface: 190.679  Volume: 231.5
  Hydrophobic surface: 325.121  Hydrophilic surface: 168.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.