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


ASINEX-ZINC01379048

 MMsINC code: MMs00251879
Type: Neutral
Formula: C20H16ClN3O4S
SMILES:   Clc1ccccc1C(=O)Nc1sc(C(=O)Nc2cc3OCCOc3cc2)c(n1)C
InChI:   InChI=1/C20H16ClN3O4S/c1-11-17(19(26)23-12-6-7-15-16(10-12)28-9-8-27-15)29-20(22-11)24-18(25)13-4-2-3-5-14(13)21/h2-7,10H,8-9H2,1H3,(H,23,26)(H,22,24,25)

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)=108.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.884 g/mol  logS: -6.24643  SlogP: 4.38072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137694  Sterimol/B1: 2.23977  Sterimol/B2: 2.62452  Sterimol/B3: 3.62576
  Sterimol/B4: 8.84723  Sterimol/L: 21.6857 
 
 Surface and Volume Properties
  Accessible surface: 668.361  Positive charged surface: 385.926  Negative charged surface: 282.435  Volume: 363.25
  Hydrophobic surface: 557.6  Hydrophilic surface: 110.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.