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


FDA-ZINC00538183

 MMsINC code: MMs01725166
Type: Ionized
Formula: C21H25ClN3OS+
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CCC[NH+]1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)/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)=66.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.97 g/mol  logS: -5.13718  SlogP: 3.113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840511  Sterimol/B1: 2.67887  Sterimol/B2: 3.46356  Sterimol/B3: 3.89811
  Sterimol/B4: 10.9456  Sterimol/L: 16.5779 
 
 Surface and Volume Properties
  Accessible surface: 662.332  Positive charged surface: 401.765  Negative charged surface: 260.566  Volume: 383.125
  Hydrophobic surface: 497.857  Hydrophilic surface: 164.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01725165
FDA-ZINC00538183