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


APOLLO-ZINC04288747

 MMsINC code: MMs00058542
Type: Neutral
Formula: C13H7Cl2F3N2O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2)cc1C(F)(F)F
InChI:   InChI=1/C13H7Cl2F3N2O4S/c14-10-3-1-7(5-9(10)13(16,17)18)19-25(23,24)8-2-4-11(15)12(6-8)20(21)22/h1-6,19H

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)=68.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.175 g/mol  logS: -6.36208  SlogP: 5.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29818  Sterimol/B1: 2.73433  Sterimol/B2: 4.47743  Sterimol/B3: 5.95884
  Sterimol/B4: 6.24255  Sterimol/L: 12.7995 
 
 Surface and Volume Properties
  Accessible surface: 529.512  Positive charged surface: 136.036  Negative charged surface: 393.477  Volume: 284.625
  Hydrophobic surface: 287.229  Hydrophilic surface: 242.283
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.