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


ASINEX-ZINC01908392

 MMsINC code: MMs00259818
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)cc1
InChI:   InChI=1/C19H19ClN2O4S/c1-2-26-19(23)18(11-13-12-21-17-6-4-3-5-16(13)17)22-27(24,25)15-9-7-14(20)8-10-15/h3-10,12,18,21-22H,2,11H2,1H3/t18-/m0/s1

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)=47.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -4.8118  SlogP: 3.27397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128311  Sterimol/B1: 2.25867  Sterimol/B2: 3.39025  Sterimol/B3: 4.29254
  Sterimol/B4: 9.00588  Sterimol/L: 16.1666 
 
 Surface and Volume Properties
  Accessible surface: 616.318  Positive charged surface: 326.67  Negative charged surface: 286.746  Volume: 356.375
  Hydrophobic surface: 477.549  Hydrophilic surface: 138.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.