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PUBCHEM-ZINC03869224

 MMsINC code: MMs03078338
Type: Neutral
Formula: C6H11O6PS
SMILES:   S(CCC(=O)C(=O)COP(O)(O)=O)C
InChI:   InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-51.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.188 g/mol  logS: -0.71208  SlogP: -1.0832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337955  Sterimol/B1: 2.77819  Sterimol/B2: 3.11192  Sterimol/B3: 3.38396
  Sterimol/B4: 3.67174  Sterimol/L: 16.2838 
 
 Surface and Volume Properties
  Accessible surface: 446.819  Positive charged surface: 240.724  Negative charged surface: 206.095  Volume: 190.5
  Hydrophobic surface: 185.145  Hydrophilic surface: 261.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03078339
PUBCHEM-ZINC03869224