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ENAMINE-ZINC03252037

 MMsINC code: MMs01331262
Type: Neutral
Formula: C13H8ClF3N2O2S
SMILES:   Clc1cc(C(F)(F)F)c(NSc2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H8ClF3N2O2S/c14-8-5-6-10(9(7-8)13(15,16)17)18-22-12-4-2-1-3-11(12)19(20)21/h1-7,18H

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Potential Energy
Epot(MMFF94)=108.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.732 g/mol  logS: -6.5085  SlogP: 5.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097817  Sterimol/B1: 3.1189  Sterimol/B2: 3.83619  Sterimol/B3: 4.51741
  Sterimol/B4: 4.52222  Sterimol/L: 15.3986 
 
 Surface and Volume Properties
  Accessible surface: 498.105  Positive charged surface: 151.215  Negative charged surface: 346.891  Volume: 261.625
  Hydrophobic surface: 348.823  Hydrophilic surface: 149.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.