logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00869536

 MMsINC code: MMs00201060
Type: Neutral
Formula: C13H8ClF3N2O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C(F)(F)F
InChI:   InChI=1/C13H8ClF3N2O4S/c14-10-6-5-8(7-9(10)13(15,16)17)18-24(22,23)12-4-2-1-3-11(12)19(20)21/h1-7,18H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=68.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.73 g/mol  logS: -5.62779  SlogP: 4.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353281  Sterimol/B1: 2.4228  Sterimol/B2: 4.37402  Sterimol/B3: 4.78477
  Sterimol/B4: 6.76418  Sterimol/L: 11.679 
 
 Surface and Volume Properties
  Accessible surface: 500.116  Positive charged surface: 148.701  Negative charged surface: 351.415  Volume: 271.25
  Hydrophobic surface: 280.543  Hydrophilic surface: 219.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.