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


ENAMINE-ZINC03588573

 MMsINC code: MMs01518516
Type: Neutral
Formula: C15H8Cl2N2O4S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=C(/S(=O)(=O)c1ccc(Cl)cc1)\C#N
InChI:   InChI=1/C15H8Cl2N2O4S/c16-11-2-4-12(5-3-11)24(22,23)13(9-18)7-10-1-6-14(17)15(8-10)19(20)21/h1-8H/b13-7+

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)=83.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.211 g/mol  logS: -6.50102  SlogP: 4.23998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924058  Sterimol/B1: 3.32575  Sterimol/B2: 4.46739  Sterimol/B3: 4.60159
  Sterimol/B4: 5.258  Sterimol/L: 16.7824 
 
 Surface and Volume Properties
  Accessible surface: 552.83  Positive charged surface: 161.993  Negative charged surface: 390.837  Volume: 297.875
  Hydrophobic surface: 375.512  Hydrophilic surface: 177.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.