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PUBCHEM-ZINC02032546

 MMsINC code: MMs02859465
Type: Ionized
Formula: C4H6O5S-2
SMILES:   S(=O)(=O)([O-])C(CC(=O)[O-])C
InChI:   InChI=1/C4H8O5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=21.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.153 g/mol  logS: -0.14803  SlogP: -1.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283036  Sterimol/B1: 2.47841  Sterimol/B2: 3.2972  Sterimol/B3: 3.33768
  Sterimol/B4: 5.41298  Sterimol/L: 8.91934 
 
 Surface and Volume Properties
  Accessible surface: 299.548  Positive charged surface: 109.47  Negative charged surface: 190.078  Volume: 121.875
  Hydrophobic surface: 87.4449  Hydrophilic surface: 212.1031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02859464
PUBCHEM-ZINC02032546