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


ENAMINE-ZINC05126753

 MMsINC code: MMs01590260
Type: Neutral
Formula: C13H10F2N2O5S
SMILES:   S(=O)(=O)(Nc1cc(F)c(F)cc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C13H10F2N2O5S/c1-22-13-5-3-9(7-12(13)17(18)19)23(20,21)16-8-2-4-10(14)11(15)6-8/h2-7,16H,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)=64.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.294 g/mol  logS: -4.47729  SlogP: 2.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16653  Sterimol/B1: 2.41827  Sterimol/B2: 3.70817  Sterimol/B3: 4.39818
  Sterimol/B4: 7.5707  Sterimol/L: 12.8297 
 
 Surface and Volume Properties
  Accessible surface: 503.856  Positive charged surface: 240.056  Negative charged surface: 263.8  Volume: 262.25
  Hydrophobic surface: 341.986  Hydrophilic surface: 161.87
 
 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.