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ASINEX-ZINC00837138

 MMsINC code: MMs00187047
Type: Neutral
Formula: C16H10Cl3NO3S
SMILES:   Clc1c(Cl)c(O)c2c(cccc2)c1NS(=O)(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C16H10Cl3NO3S/c17-9-5-7-10(8-6-9)24(22,23)20-15-11-3-1-2-4-12(11)16(21)14(19)13(15)18/h1-8,20-21H

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Potential Energy
Epot(MMFF94)=86.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.685 g/mol  logS: -6.76552  SlogP: 5.3064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304699  Sterimol/B1: 2.33427  Sterimol/B2: 2.98029  Sterimol/B3: 6.08855
  Sterimol/B4: 8.24909  Sterimol/L: 12.1331 
 
 Surface and Volume Properties
  Accessible surface: 532.786  Positive charged surface: 196.047  Negative charged surface: 330.737  Volume: 310.125
  Hydrophobic surface: 428.465  Hydrophilic surface: 104.321
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.