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


CHEMDIV-ZINC06809598

 MMsINC code: MMs01037237
Type: Ionized
Formula: C17H27ClN3O2S+
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C17H26ClN3O2S/c1-20-10-12-21(13-11-20)17-5-3-2-4-16(17)19-24(22,23)15-8-6-14(18)7-9-15/h6-9,16-17,19H,2-5,10-13H2,1H3/p+1/t16-,17+/m1/s1

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)=48.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.941 g/mol  logS: -2.8333  SlogP: 0.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152524  Sterimol/B1: 3.4992  Sterimol/B2: 3.68993  Sterimol/B3: 4.80465
  Sterimol/B4: 8.86385  Sterimol/L: 14.7567 
 
 Surface and Volume Properties
  Accessible surface: 585.941  Positive charged surface: 398.989  Negative charged surface: 186.952  Volume: 348.25
  Hydrophobic surface: 522.89  Hydrophilic surface: 63.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01037236
CHEMDIV-ZINC06809598