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PUBCHEM-ZINC04099140

 MMsINC code: MMs03091420
Type: Ionized
Formula: C3H4O6S-2
SMILES:   S(=O)(=O)([O-])CC(O)C(=O)[O-]
InChI:   InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=31.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.125 g/mol  logS: 0.26364  SlogP: -3.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189732  Sterimol/B1: 2.38638  Sterimol/B2: 3.48604  Sterimol/B3: 3.61904
  Sterimol/B4: 3.75925  Sterimol/L: 9.55701 
 
 Surface and Volume Properties
  Accessible surface: 286.346  Positive charged surface: 87.2531  Negative charged surface: 199.093  Volume: 108.875
  Hydrophobic surface: 49.1998  Hydrophilic surface: 237.1462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 5  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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Parent related molecule:


MMs03091419
PUBCHEM-ZINC04099140