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


ASINEX-ZINC05014837

 MMsINC code: MMs00435809
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cc(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-5-12(8-14(9)17(18)19)22(20,21)16-13-6-4-11(15)7-10(13)2/h3-8,16H,1-2H3

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)=70.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.89218  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253137  Sterimol/B1: 2.6136  Sterimol/B2: 5.27019  Sterimol/B3: 5.4351
  Sterimol/B4: 6.01093  Sterimol/L: 12.1307 
 
 Surface and Volume Properties
  Accessible surface: 509.493  Positive charged surface: 207.698  Negative charged surface: 301.794  Volume: 279.25
  Hydrophobic surface: 370.678  Hydrophilic surface: 138.815
 
 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.