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NCID-ZINC04683835

 MMsINC code: MMs02393242
Type: Ionized
Formula: C3H6O8S2-2
SMILES:   S(=O)(=O)([O-])C(O)CC(S(=O)(=O)[O-])O
InChI:   InChI=1/C3H8O8S2/c4-2(12(6,7)8)1-3(5)13(9,10)11/h2-5H,1H2,(H,6,7,8)(H,9,10,11)/p-2/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.205 g/mol  logS: 0.66717  SlogP: -2.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193427  Sterimol/B1: 2.97204  Sterimol/B2: 2.97629  Sterimol/B3: 3.12249
  Sterimol/B4: 3.41775  Sterimol/L: 11.0022 
 
 Surface and Volume Properties
  Accessible surface: 344.435  Positive charged surface: 94.5349  Negative charged surface: 249.9  Volume: 142.375
  Hydrophobic surface: 46.5972  Hydrophilic surface: 297.8378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 6  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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Parent related molecule:


MMs02393241
NCID-ZINC04683835