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


CHEMDIV-ZINC05025895

 MMsINC code: MMs00979690
Type: Ionized
Formula: C19H24ClN4OS+
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCC[NH+](CC)CC)C
InChI:   InChI=1/C19H23ClN4OS/c1-4-24(5-2)11-10-21-18(25)16-12-15-17(22-23(3)19(15)26-16)13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,25)/p+1

Download   format file 
Drug Similarity  |  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)=62.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.947 g/mol  logS: -5.9363  SlogP: 2.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477459  Sterimol/B1: 2.40335  Sterimol/B2: 4.79246  Sterimol/B3: 5.07689
  Sterimol/B4: 7.59746  Sterimol/L: 18.5224 
 
 Surface and Volume Properties
  Accessible surface: 686.558  Positive charged surface: 419.778  Negative charged surface: 262.173  Volume: 375.5
  Hydrophobic surface: 566.666  Hydrophilic surface: 119.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00979689
CHEMDIV-ZINC05025895