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PUBCHEM-ZINC04099140

 MMsINC code: MMs03091419
Type: Neutral
Formula: C3H6O6S
SMILES:   S(O)(=O)(=O)CC(O)C(O)=O
InChI:   InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.71238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.141 g/mol  logS: 0.59561  SlogP: -2.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122758  Sterimol/B1: 2.51286  Sterimol/B2: 2.71203  Sterimol/B3: 3.7148
  Sterimol/B4: 3.91176  Sterimol/L: 9.88226 
 
 Surface and Volume Properties
  Accessible surface: 304.708  Positive charged surface: 147.783  Negative charged surface: 156.925  Volume: 115.125
  Hydrophobic surface: 49.2012  Hydrophilic surface: 255.5068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03091420
PUBCHEM-ZINC04099140