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


ENAMINE-ZINC03617292

 MMsINC code: MMs01525312
Type: Neutral
Formula: C18H15Cl2NO4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)\C(=C\c1cccc(OCC)c1OC)\C#N
InChI:   InChI=1/C18H15Cl2NO4S/c1-3-25-16-6-4-5-12(18(16)24-2)9-14(11-21)26(22,23)17-10-13(19)7-8-15(17)20/h4-10H,3H2,1-2H3/b14-9+

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)=92.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.293 g/mol  logS: -6.13876  SlogP: 4.73908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685381  Sterimol/B1: 4.3905  Sterimol/B2: 4.42921  Sterimol/B3: 4.72417
  Sterimol/B4: 5.21803  Sterimol/L: 18.8952 
 
 Surface and Volume Properties
  Accessible surface: 619.731  Positive charged surface: 298.863  Negative charged surface: 320.868  Volume: 346.75
  Hydrophobic surface: 477.743  Hydrophilic surface: 141.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.