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PUBCHEM-ZINC06850642

 MMsINC code: MMs03874279
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-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1984 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: 0.0700272  Sterimol/B1: 2.06482  Sterimol/B2: 2.56584  Sterimol/B3: 3.26863
  Sterimol/B4: 4.75773  Sterimol/L: 11.8742 
 
 Surface and Volume Properties
  Accessible surface: 333.161  Positive charged surface: 190.065  Negative charged surface: 143.095  Volume: 136.625
  Hydrophobic surface: 94.0849  Hydrophilic surface: 239.0761
 
 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


MMs03874280
PUBCHEM-ZINC06850642