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PUBCHEM-ZINC05377716

 MMsINC code: MMs03250943
Type: Ionized
Formula: C7H10O4S2-2
SMILES:   S(CC(=O)[O-])(=[CH]S(CC(=O)[O-])=[CH2])C
InChI:   InChI=1/C7H12O4S2/c1-12(3-6(8)9)5-13(2)4-7(10)11/h5H,1,3-4H2,2H3,(H,8,9)(H,10,11)/p-2/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.285 g/mol  logS: -1.66993  SlogP: -2.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908868  Sterimol/B1: 2.47374  Sterimol/B2: 2.7292  Sterimol/B3: 3.9445
  Sterimol/B4: 5.74811  Sterimol/L: 12.7012 
 
 Surface and Volume Properties
  Accessible surface: 395.935  Positive charged surface: 164.799  Negative charged surface: 231.136  Volume: 188.125
  Hydrophobic surface: 199.02  Hydrophilic surface: 196.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 2
  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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Parent related molecule:


MMs03250942
PUBCHEM-ZINC05377716