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


ENAMINE-ZINC03181308

 MMsINC code: MMs01297736
Type: Ionized
Formula: C23H25ClN3O4S2+
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)NCC([NH+]2CCOCC2)c2sccc2)cc
1
InChI:   InChI=1/C23H24ClN3O4S2/c24-18-6-8-19(9-7-18)26-33(29,30)20-4-1-3-17(15-20)23(28)25-16-21(22-5-2-14-32-22)27-10-12-31-13-11-27/h1-9,14-15,21,26H,10-13,16H2,(H,25,28)/p+1/t21-/m0/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)=62.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.055 g/mol  logS: -5.66669  SlogP: 2.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203687  Sterimol/B1: 2.60804  Sterimol/B2: 3.07453  Sterimol/B3: 8.91672
  Sterimol/B4: 9.00051  Sterimol/L: 15.187 
 
 Surface and Volume Properties
  Accessible surface: 725.481  Positive charged surface: 418.078  Negative charged surface: 307.404  Volume: 447.25
  Hydrophobic surface: 607.465  Hydrophilic surface: 118.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01297735
ENAMINE-ZINC03181308