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IFLAB-ZINC00953488

 MMsINC code: MMs01982014
Type: Neutral
Formula: C14H8ClF3N2O2S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1C(F)(F)F
InChI:   InChI=1/C14H8ClF3N2O2S/c15-12-6-5-10(7-11(12)14(16,17)18)20-23(21,22)13-4-2-1-3-9(13)8-19/h1-7,20H

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Potential Energy
Epot(MMFF94)=39.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.743 g/mol  logS: -5.18849  SlogP: 4.34278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345431  Sterimol/B1: 2.84898  Sterimol/B2: 2.93774  Sterimol/B3: 5.98263
  Sterimol/B4: 6.61245  Sterimol/L: 11.7006 
 
 Surface and Volume Properties
  Accessible surface: 501.476  Positive charged surface: 164.071  Negative charged surface: 337.405  Volume: 269.625
  Hydrophobic surface: 281.307  Hydrophilic surface: 220.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.