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


ENAMINE-ZINC05126834

 MMsINC code: MMs01590316
Type: Neutral
Formula: C14H13FN2O4S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H13FN2O4S/c1-9-3-5-11(15)7-13(9)16-22(20,21)12-6-4-10(2)14(8-12)17(18)19/h3-8,16H,1-2H3

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)=64.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -4.45287  SlogP: 3.15154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254507  Sterimol/B1: 2.54464  Sterimol/B2: 3.35946  Sterimol/B3: 6.22873
  Sterimol/B4: 6.45832  Sterimol/L: 12.0256 
 
 Surface and Volume Properties
  Accessible surface: 489.879  Positive charged surface: 212.372  Negative charged surface: 277.508  Volume: 265
  Hydrophobic surface: 351.4  Hydrophilic surface: 138.479
 
 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.