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


APOLLO-ZINC00169925

 MMsINC code: MMs00048458
Type: Neutral
Formula: C12H8FNO2S
SMILES:   S(c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChI:   InChI=1/C12H8FNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

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)=59.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.265 g/mol  logS: -5.31535  SlogP: 3.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100694  Sterimol/B1: 3.33486  Sterimol/B2: 3.51019  Sterimol/B3: 3.79435
  Sterimol/B4: 5.41723  Sterimol/L: 13.7193 
 
 Surface and Volume Properties
  Accessible surface: 431.948  Positive charged surface: 167.627  Negative charged surface: 264.321  Volume: 212.625
  Hydrophobic surface: 314.499  Hydrophilic surface: 117.449
 
 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.