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PUBCHEM-ZINC05131748

 MMsINC code: MMs03206623
Type: Neutral
Formula: C5H8O5S
SMILES:   S(CC(O)C(O)=O)CC(O)=O
InChI:   InChI=1/C5H8O5S/c6-3(5(9)10)1-11-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: -0.37156  SlogP: -0.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537828  Sterimol/B1: 2.72888  Sterimol/B2: 2.93885  Sterimol/B3: 3.12122
  Sterimol/B4: 3.88512  Sterimol/L: 12.4134 
 
 Surface and Volume Properties
  Accessible surface: 354.936  Positive charged surface: 210.155  Negative charged surface: 144.781  Volume: 144.75
  Hydrophobic surface: 89.7722  Hydrophilic surface: 265.1638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03206624
PUBCHEM-ZINC05131748