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PUBCHEM-ZINC03075435

 MMsINC code: MMs02990033
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-14.0385 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: 0.0860785  Sterimol/B1: 2.57152  Sterimol/B2: 3.55122  Sterimol/B3: 3.68963
  Sterimol/B4: 4.00233  Sterimol/L: 11.9885 
 
 Surface and Volume Properties
  Accessible surface: 356.809  Positive charged surface: 208.436  Negative charged surface: 148.373  Volume: 146.25
  Hydrophobic surface: 170.867  Hydrophilic surface: 185.942
 
 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


MMs02990034
PUBCHEM-ZINC03075435