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


IFLAB-ZINC05239592

 MMsINC code: MMs02079947
Type: Ionized
Formula: C20H23ClN3OS2+
SMILES:   Clc1cc2sc(nc2cc1)N(C(=O)CSc1ccccc1)CCC[NH+](C)C
InChI:   InChI=1/C20H22ClN3OS2/c1-23(2)11-6-12-24(19(25)14-26-16-7-4-3-5-8-16)20-22-17-10-9-15(21)13-18(17)27-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1

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)=67.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.009 g/mol  logS: -6.39313  SlogP: 3.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483437  Sterimol/B1: 2.13029  Sterimol/B2: 3.6127  Sterimol/B3: 4.96552
  Sterimol/B4: 9.78715  Sterimol/L: 19.9316 
 
 Surface and Volume Properties
  Accessible surface: 710.93  Positive charged surface: 414.172  Negative charged surface: 296.759  Volume: 394.375
  Hydrophobic surface: 568.298  Hydrophilic surface: 142.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02079946
IFLAB-ZINC05239592