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ASINEX-ZINC04942734

 MMsINC code: MMs00407027
Type: Neutral
Formula: C11H14O5S
SMILES:   S(=O)(=O)(CCC(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C11H14O5S/c1-2-16-9-3-5-10(6-4-9)17(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=25.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.294 g/mol  logS: -1.78092  SlogP: 1.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064418  Sterimol/B1: 2.65734  Sterimol/B2: 2.83447  Sterimol/B3: 4.67706
  Sterimol/B4: 4.76702  Sterimol/L: 16.1516 
 
 Surface and Volume Properties
  Accessible surface: 476.399  Positive charged surface: 274.066  Negative charged surface: 202.334  Volume: 225.125
  Hydrophobic surface: 289.734  Hydrophilic surface: 186.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00407028
ASINEX-ZINC04942734