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


ASINEX-ZINC01188834

 MMsINC code: MMs00230473
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCCC2)c1C(=O)N1CCOCC1
InChI:   InChI=1/C21H23ClN2O3S/c22-16-8-5-4-6-14(16)19(25)23-20-18(21(26)24-10-12-27-13-11-24)15-7-2-1-3-9-17(15)28-20/h4-6,8H,1-3,7,9-13H2,(H,23,25)

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)=122.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.98982  SlogP: 4.39504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744934  Sterimol/B1: 3.44091  Sterimol/B2: 4.87638  Sterimol/B3: 6.09079
  Sterimol/B4: 6.57412  Sterimol/L: 16.667 
 
 Surface and Volume Properties
  Accessible surface: 636.164  Positive charged surface: 399.189  Negative charged surface: 236.975  Volume: 377.875
  Hydrophobic surface: 576.366  Hydrophilic surface: 59.798
 
 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.