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


ENAMINE-ZINC03549475

 MMsINC code: MMs01502680
Type: Neutral
Formula: C17H16FIN2O4S
SMILES:   Ic1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChI:   InChI=1/C17H16FIN2O4S/c18-14-6-5-12(26(23,24)21-7-9-25-10-8-21)11-13(14)17(22)20-16-4-2-1-3-15(16)19/h1-6,11H,7-10H2,(H,20,22)

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)=89.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.293 g/mol  logS: -4.84641  SlogP: 2.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374113  Sterimol/B1: 3.05455  Sterimol/B2: 4.0791  Sterimol/B3: 5.30528
  Sterimol/B4: 6.17063  Sterimol/L: 16.7496 
 
 Surface and Volume Properties
  Accessible surface: 593.286  Positive charged surface: 309.426  Negative charged surface: 283.861  Volume: 343.5
  Hydrophobic surface: 498.896  Hydrophilic surface: 94.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.