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IFLAB-ZINC00443030

 MMsINC code: MMs01978945
Type: Neutral
Formula: C12H9Cl2NO3S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C12H9Cl2NO3S/c13-8-1-6-11(14)12(7-8)19(17,18)15-9-2-4-10(16)5-3-9/h1-7,15-16H

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Potential Energy
Epot(MMFF94)=29.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.18 g/mol  logS: -4.15335  SlogP: 3.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283429  Sterimol/B1: 2.67015  Sterimol/B2: 3.98919  Sterimol/B3: 5.47305
  Sterimol/B4: 6.07696  Sterimol/L: 11.7243 
 
 Surface and Volume Properties
  Accessible surface: 471.866  Positive charged surface: 186.377  Negative charged surface: 285.489  Volume: 249.375
  Hydrophobic surface: 347.328  Hydrophilic surface: 124.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.