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PUBCHEM-ZINC06486930

 MMsINC code: MMs03761752
Type: Ionized
Formula: C3H4O5S-2
SMILES:   S(=O)(=O)([O-])C(C(=O)[O-])C
InChI:   InChI=1/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=13.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.126 g/mol  logS: -0.26611  SlogP: -2.33  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392877  Sterimol/B1: 2.46359  Sterimol/B2: 2.9359  Sterimol/B3: 3.46577
  Sterimol/B4: 5.18197  Sterimol/L: 7.83751 
 
 Surface and Volume Properties
  Accessible surface: 272.1  Positive charged surface: 87.6481  Negative charged surface: 184.451  Volume: 103.25
  Hydrophobic surface: 67.6387  Hydrophilic surface: 204.4613
 
 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:


MMs03761751
PUBCHEM-ZINC06486930