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


NCID-ZINC01704643

 MMsINC code: MMs02333373
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(Cc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H12N2O4S/c1-10-2-4-11(5-3-10)9-21-14-7-6-12(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3

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)=98.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -6.22856  SlogP: 4.37012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048025  Sterimol/B1: 3.61644  Sterimol/B2: 3.6195  Sterimol/B3: 4.21429
  Sterimol/B4: 5.10194  Sterimol/L: 17.0616 
 
 Surface and Volume Properties
  Accessible surface: 518.672  Positive charged surface: 215.648  Negative charged surface: 303.024  Volume: 260.625
  Hydrophobic surface: 341.411  Hydrophilic surface: 177.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.