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IFLAB-ZINC00953489

 MMsINC code: MMs01982015
Type: Neutral
Formula: C14H8ClF3N2O2S
SMILES:   Clc1ccc(cc1NS(=O)(=O)c1ccccc1C#N)C(F)(F)F
InChI:   InChI=1/C14H8ClF3N2O2S/c15-11-6-5-10(14(16,17)18)7-12(11)20-23(21,22)13-4-2-1-3-9(13)8-19/h1-7,20H

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Potential Energy
Epot(MMFF94)=60.0618 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: 0.173377  Sterimol/B1: 2.98016  Sterimol/B2: 3.4978  Sterimol/B3: 4.96128
  Sterimol/B4: 6.63551  Sterimol/L: 11.6662 
 
 Surface and Volume Properties
  Accessible surface: 483.073  Positive charged surface: 150.012  Negative charged surface: 333.061  Volume: 270.75
  Hydrophobic surface: 273.412  Hydrophilic surface: 209.661
 
 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.