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


ENAMINE-ZINC03588612

 MMsINC code: MMs01518525
Type: Neutral
Formula: C18H15Cl2NO4S
SMILES:   Clc1cc(cc(OC)c1OCC)\C=C(\S(=O)(=O)c1ccc(Cl)cc1)/C#N
InChI:   InChI=1/C18H15Cl2NO4S/c1-3-25-18-16(20)9-12(10-17(18)24-2)8-15(11-21)26(22,23)14-6-4-13(19)5-7-14/h4-10H,3H2,1-2H3/b15-8+

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)=91.4061 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: 0.0589362  Sterimol/B1: 3.81375  Sterimol/B2: 4.38463  Sterimol/B3: 5.22452
  Sterimol/B4: 6.29001  Sterimol/L: 18.6892 
 
 Surface and Volume Properties
  Accessible surface: 641.415  Positive charged surface: 305.356  Negative charged surface: 336.059  Volume: 346.25
  Hydrophobic surface: 503.955  Hydrophilic surface: 137.46
 
 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.