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ASINEX-ZINC00257795

 MMsINC code: MMs00101083
Type: Neutral
Formula: C12H9ClO4S
SMILES:   Clc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
InChI:   InChI=1/C12H9ClO4S/c13-8-1-4-10(5-2-8)18(16,17)12-7-9(14)3-6-11(12)15/h1-7,14-15H

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Potential Energy
Epot(MMFF94)=55.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.719 g/mol  logS: -3.35982  SlogP: 2.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136438  Sterimol/B1: 3.37796  Sterimol/B2: 3.82331  Sterimol/B3: 4.55958
  Sterimol/B4: 4.6552  Sterimol/L: 13.6103 
 
 Surface and Volume Properties
  Accessible surface: 449.11  Positive charged surface: 185.533  Negative charged surface: 263.577  Volume: 228
  Hydrophobic surface: 314.843  Hydrophilic surface: 134.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.