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PUBCHEM-ZINC05131748

 MMsINC code: MMs03206624
Type: Ionized
Formula: C5H6O5S-2
SMILES:   S(CC(O)C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C5H8O5S/c6-3(5(9)10)1-11-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=48.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.164 g/mol  logS: -0.89246  SlogP: -3.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075418  Sterimol/B1: 2.72895  Sterimol/B2: 3.2178  Sterimol/B3: 3.43482
  Sterimol/B4: 3.6226  Sterimol/L: 11.6269 
 
 Surface and Volume Properties
  Accessible surface: 339.891  Positive charged surface: 139.998  Negative charged surface: 199.893  Volume: 137.375
  Hydrophobic surface: 90.0047  Hydrophilic surface: 249.8863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03206623
PUBCHEM-ZINC05131748