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IBS-ZINC02453579

MMsINC code: MMs01868931

Type: Ionized
Formula: C6H11O5S-
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)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.215 g/mol  logS: -0.40988  SlogP: -2.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207091  Sterimol/B1: 2.34333  Sterimol/B2: 3.15587  Sterimol/B3: 3.47434
  Sterimol/B4: 5.60953  Sterimol/L: 10.0532 
 
 Surface and Volume Properties
  Accessible surface: 337.972  Positive charged surface: 167.284  Negative charged surface: 170.688  Volume: 157.375
  Hydrophobic surface: 169.127  Hydrophilic surface: 168.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01868930
IBS-ZINC02453579