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


ASINEX-ZINC01335109

 MMsINC code: MMs00238378
Type: Ionized
Formula: C19H17ClN3O4S-
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2cc(ccc2)C(=O)[O-])CC1
InChI:   InChI=1/C19H18ClN3O4S/c20-14-4-5-16-17(11-14)22-18(21-16)12-6-8-23(9-7-12)28(26,27)15-3-1-2-13(10-15)19(24)25/h1-5,10-12H,6-9H2,(H,21,22)(H,24,25)/p-1

Download   format file 
Drug Similarity  |  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)=15.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.881 g/mol  logS: -4.77041  SlogP: 2.1481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107755  Sterimol/B1: 2.78181  Sterimol/B2: 3.06211  Sterimol/B3: 4.62775
  Sterimol/B4: 7.86123  Sterimol/L: 16.3499 
 
 Surface and Volume Properties
  Accessible surface: 582.934  Positive charged surface: 273.722  Negative charged surface: 309.212  Volume: 353.125
  Hydrophobic surface: 439.916  Hydrophilic surface: 143.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00238377
ASINEX-ZINC01335109