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PUBCHEM-ZINC01529942

 MMsINC code: MMs02813167
Type: Neutral
Formula: C4H9O6PS
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)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-49.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.15 g/mol  logS: -0.35223  SlogP: -1.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626805  Sterimol/B1: 2.74599  Sterimol/B2: 3.37858  Sterimol/B3: 3.41435
  Sterimol/B4: 4.99757  Sterimol/L: 12.7746 
 
 Surface and Volume Properties
  Accessible surface: 387.406  Positive charged surface: 196.092  Negative charged surface: 191.315  Volume: 160.25
  Hydrophobic surface: 121.943  Hydrophilic surface: 265.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813168
PUBCHEM-ZINC01529942