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


PUBCHEM-ZINC03686238

 MMsINC code: MMs03041537
Type: Ionized
Formula: C20H23ClN2S+2
SMILES:   Clc1ccccc1C([NH+]1CCC[NH2+]CC1)c1c2c(sc1)cccc2
InChI:   InChI=1/C20H21ClN2S/c21-18-8-3-1-7-16(18)20(23-12-5-10-22-11-13-23)17-14-24-19-9-4-2-6-15(17)19/h1-4,6-9,14,20,22H,5,10-13H2/p+2/t20-/m1/s1

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)=94.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.937 g/mol  logS: -5.32772  SlogP: 2.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322087  Sterimol/B1: 2.85116  Sterimol/B2: 3.0157  Sterimol/B3: 6.32353
  Sterimol/B4: 9.35303  Sterimol/L: 12.2754 
 
 Surface and Volume Properties
  Accessible surface: 570.519  Positive charged surface: 344.662  Negative charged surface: 224.921  Volume: 350.625
  Hydrophobic surface: 513.993  Hydrophilic surface: 56.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03041536
PUBCHEM-ZINC03686238