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NCID-ZINC01711565

 MMsINC code: MMs02338570
Type: Neutral
Formula: C5H10O5S
SMILES:   S(O)(=O)(=O)C(C(OCC)=O)C
InChI:   InChI=1/C5H10O5S/c1-3-10-5(6)4(2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.196 g/mol  logS: -0.67368  SlogP: -0.7399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837399  Sterimol/B1: 2.59621  Sterimol/B2: 3.55164  Sterimol/B3: 3.64592
  Sterimol/B4: 4.04252  Sterimol/L: 11.9952 
 
 Surface and Volume Properties
  Accessible surface: 357.395  Positive charged surface: 208.888  Negative charged surface: 148.508  Volume: 146
  Hydrophobic surface: 171.525  Hydrophilic surface: 185.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02338571
NCID-ZINC01711565