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


ENAMINE-ZINC05523821

 MMsINC code: MMs01619917
Type: Ionized
Formula: C16H26ClN2O2S+
SMILES:   Clc1ccc(S(=O)(=O)NC(C[NH+]2CCCCCC2)(C)C)cc1
InChI:   InChI=1/C16H25ClN2O2S/c1-16(2,13-19-11-5-3-4-6-12-19)18-22(20,21)15-9-7-14(17)8-10-15/h7-10,18H,3-6,11-13H2,1-2H3/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)=42.8826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.915 g/mol  logS: -3.44099  SlogP: 1.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126093  Sterimol/B1: 2.94723  Sterimol/B2: 3.20624  Sterimol/B3: 4.80041
  Sterimol/B4: 5.97923  Sterimol/L: 16.9952 
 
 Surface and Volume Properties
  Accessible surface: 555.055  Positive charged surface: 335.883  Negative charged surface: 219.171  Volume: 330.125
  Hydrophobic surface: 457.261  Hydrophilic surface: 97.794
 
 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:


MMs01619916
ENAMINE-ZINC05523821