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PUBCHEM-ZINC05830189

 MMsINC code: MMs03405054
Type: Neutral
Formula: C3H7O6PS
SMILES:   SC(=O)C(O)COP(O)(O)=O
InChI:   InChI=1/C3H7O6PS/c4-2(3(5)11)1-9-10(6,7)8/h2,4H,1H2,(H,5,11)(H2,6,7,8)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-49.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.123 g/mol  logS: -0.34881  SlogP: -2.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100249  Sterimol/B1: 3.06686  Sterimol/B2: 3.31709  Sterimol/B3: 3.58954
  Sterimol/B4: 3.79607  Sterimol/L: 11.51 
 
 Surface and Volume Properties
  Accessible surface: 358.088  Positive charged surface: 167.129  Negative charged surface: 190.959  Volume: 140.875
  Hydrophobic surface: 67.5485  Hydrophilic surface: 290.5395
 
 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


MMs03405055
PUBCHEM-ZINC05830189