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


ASINEX-ZINC01367874

 MMsINC code: MMs00249719
Type: Neutral
Formula: C19H19ClN2O2S
SMILES:   Clc1nc2c(cc1CN(Cc1sccc1)C(=O)C)cc(OCC)cc2
InChI:   InChI=1/C19H19ClN2O2S/c1-3-24-16-6-7-18-14(10-16)9-15(19(20)21-18)11-22(13(2)23)12-17-5-4-8-25-17/h4-10H,3,11-12H2,1-2H3

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)=82.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -5.01863  SlogP: 5.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337053  Sterimol/B1: 3.29655  Sterimol/B2: 3.38017  Sterimol/B3: 3.73282
  Sterimol/B4: 6.30982  Sterimol/L: 19.63 
 
 Surface and Volume Properties
  Accessible surface: 607.904  Positive charged surface: 320.455  Negative charged surface: 282.422  Volume: 341
  Hydrophobic surface: 510.475  Hydrophilic surface: 97.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.