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


ENAMINE-ZINC03562409

 MMsINC code: MMs01509698
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1cc(ccc1)CNC(=O)\C=C\c1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-28-19-7-5-16(14-20(19)30(26,27)24-9-11-29-12-10-24)6-8-21(25)23-15-17-3-2-4-18(22)13-17/h2-8,13-14H,9-12,15H2,1H3,(H,23,25)/b8-6+

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)=78.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -4.79444  SlogP: 2.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393565  Sterimol/B1: 2.057  Sterimol/B2: 4.20116  Sterimol/B3: 4.23144
  Sterimol/B4: 8.09901  Sterimol/L: 21.1617 
 
 Surface and Volume Properties
  Accessible surface: 725.462  Positive charged surface: 432.089  Negative charged surface: 293.373  Volume: 400.25
  Hydrophobic surface: 602.32  Hydrophilic surface: 123.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.