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


CHEMBRIDGE-ZINC04865347

 MMsINC code: MMs00804697
Type: Ionized
Formula: C18H23ClN3OS+
SMILES:   Clc1cc(ccc1C)Cc1sc(nc1)NC(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C18H22ClN3OS/c1-13-5-6-14(10-16(13)19)9-15-11-20-18(24-15)21-17(23)12-22-7-3-2-4-8-22/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,20,21,23)/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)=38.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.921 g/mol  logS: -4.5366  SlogP: 2.70299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462046  Sterimol/B1: 2.27975  Sterimol/B2: 3.96807  Sterimol/B3: 4.596
  Sterimol/B4: 6.52753  Sterimol/L: 19.8064 
 
 Surface and Volume Properties
  Accessible surface: 645.446  Positive charged surface: 423.378  Negative charged surface: 222.068  Volume: 346.875
  Hydrophobic surface: 559.651  Hydrophilic surface: 85.795
 
 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:


MMs00804696
CHEMBRIDGE-ZINC04865347