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


PUBCHEM-ZINC03118387

 MMsINC code: MMs02996103
Type: Neutral
Formula: C12H8FN3O7S
SMILES:   S(=O)(=O)(NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C12H8FN3O7S/c13-8-1-4-10(5-2-8)24(21,22)14-23-12-6-3-9(15(17)18)7-11(12)16(19)20/h1-7,14H

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)=82.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.274 g/mol  logS: -5.33758  SlogP: 1.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857693  Sterimol/B1: 3.29096  Sterimol/B2: 3.38671  Sterimol/B3: 4.78916
  Sterimol/B4: 6.14833  Sterimol/L: 15.2961 
 
 Surface and Volume Properties
  Accessible surface: 516.576  Positive charged surface: 176.696  Negative charged surface: 337.758  Volume: 261.625
  Hydrophobic surface: 294.066  Hydrophilic surface: 222.51
 
 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.