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


ASINEX-ZINC01081044

 MMsINC code: MMs00228542
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)N1CCOCC1
InChI:   InChI=1/C19H19ClN2O3S/c20-14-6-2-1-4-12(14)17(23)21-18-16(13-5-3-7-15(13)26-18)19(24)22-8-10-25-11-9-22/h1-2,4,6H,3,5,7-11H2,(H,21,23)

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)=125.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -4.95938  SlogP: 3.61484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792961  Sterimol/B1: 3.50615  Sterimol/B2: 4.8233  Sterimol/B3: 5.29463
  Sterimol/B4: 7.0974  Sterimol/L: 15.514 
 
 Surface and Volume Properties
  Accessible surface: 606.6  Positive charged surface: 373.42  Negative charged surface: 233.18  Volume: 345.25
  Hydrophobic surface: 546.497  Hydrophilic surface: 60.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.