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IBS-ZINC02453579

 MMsINC code: MMs01868930
Type: Neutral
Formula: C6H12O5S
SMILES:   S(=O)(=O)(C(C(O)(C)C)C(O)=O)C
InChI:   InChI=1/C6H12O5S/c1-6(2,9)4(5(7)8)12(3,10)11/h4,9H,1-3H3,(H,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.223 g/mol  logS: -0.14943  SlogP: -0.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208501  Sterimol/B1: 2.56572  Sterimol/B2: 2.79425  Sterimol/B3: 4.08297
  Sterimol/B4: 5.74576  Sterimol/L: 9.76433 
 
 Surface and Volume Properties
  Accessible surface: 347.068  Positive charged surface: 201.438  Negative charged surface: 145.63  Volume: 160.375
  Hydrophobic surface: 160.025  Hydrophilic surface: 187.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01868931
IBS-ZINC02453579