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


ENAMINE-ZINC07141337

 MMsINC code: MMs01723001
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(=O)(=O)(Nc1cc(Oc2ccccc2)ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H14N2O5S/c21-20(22)15-7-5-11-18(13-15)26(23,24)19-14-6-4-10-17(12-14)25-16-8-2-1-3-9-16/h1-13,19H

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)=82.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -5.61966  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152873  Sterimol/B1: 3.74472  Sterimol/B2: 4.92669  Sterimol/B3: 5.05953
  Sterimol/B4: 5.60402  Sterimol/L: 15.38 
 
 Surface and Volume Properties
  Accessible surface: 580.296  Positive charged surface: 265.179  Negative charged surface: 315.117  Volume: 315.375
  Hydrophobic surface: 423.653  Hydrophilic surface: 156.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.