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NCID-ZINC05158626

 MMsINC code: MMs02444594
Type: Neutral
Formula: C13H9ClF3N3O4S
SMILES:   Clc1ccc(cc1NNS(=O)(=O)c1cc([N+](=O)[O-])ccc1)C(F)(F)F
InChI:   InChI=1/C13H9ClF3N3O4S/c14-11-5-4-8(13(15,16)17)6-12(11)18-19-25(23,24)10-3-1-2-9(7-10)20(21)22/h1-7,18-19H

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Potential Energy
Epot(MMFF94)=109.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.745 g/mol  logS: -5.60772  SlogP: 3.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542925  Sterimol/B1: 3.11931  Sterimol/B2: 3.54648  Sterimol/B3: 4.38516
  Sterimol/B4: 6.14885  Sterimol/L: 16.2809 
 
 Surface and Volume Properties
  Accessible surface: 550.684  Positive charged surface: 152.766  Negative charged surface: 397.918  Volume: 284.5
  Hydrophobic surface: 280.017  Hydrophilic surface: 270.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.