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PUBCHEM-ZINC01529942

 MMsINC code: MMs02813168
Type: Ionized
Formula: C4H7O6PS-2
SMILES:   S(C(=O)C(O)COP(=O)([O-])[O-])C
InChI:   InChI=1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.134 g/mol  logS: -0.49527  SlogP: -2.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784196  Sterimol/B1: 2.87999  Sterimol/B2: 3.04628  Sterimol/B3: 3.16216
  Sterimol/B4: 3.70343  Sterimol/L: 12.2925 
 
 Surface and Volume Properties
  Accessible surface: 359.085  Positive charged surface: 133.28  Negative charged surface: 225.805  Volume: 149.375
  Hydrophobic surface: 133.141  Hydrophilic surface: 225.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02813167
PUBCHEM-ZINC01529942