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PUBCHEM-ZINC06852750

 MMsINC code: MMs03874400
Type: Neutral
Formula: C5H8O4S
SMILES:   S(C(C(O)=O)C)CC(O)=O
InChI:   InChI=1/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: -0.90131  SlogP: 0.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721925  Sterimol/B1: 2.0577  Sterimol/B2: 2.56759  Sterimol/B3: 3.2601
  Sterimol/B4: 4.68005  Sterimol/L: 11.85 
 
 Surface and Volume Properties
  Accessible surface: 332.796  Positive charged surface: 189.827  Negative charged surface: 142.968  Volume: 136.75
  Hydrophobic surface: 92.6269  Hydrophilic surface: 240.1691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03874401
PUBCHEM-ZINC06852750