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NCID-ZINC05369001

 MMsINC code: MMs02455194
Type: Neutral
Formula: C5H8O6S
SMILES:   S(O)(=O)C(CC(O)=O)(C(O)=O)C
InChI:   InChI=1/C5H8O6S/c1-5(4(8)9,12(10)11)2-3(6)7/h2H2,1H3,(H,6,7)(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=16.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.179 g/mol  logS: 0.03862  SlogP: -1.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319587  Sterimol/B1: 2.34358  Sterimol/B2: 2.39328  Sterimol/B3: 4.70387
  Sterimol/B4: 5.93014  Sterimol/L: 10.2419 
 
 Surface and Volume Properties
  Accessible surface: 333.03  Positive charged surface: 194.151  Negative charged surface: 138.879  Volume: 143.625
  Hydrophobic surface: 68.2792  Hydrophilic surface: 264.7508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02455195
NCID-ZINC05369001