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


ENAMINE-ZINC03506568

 MMsINC code: MMs01480050
Type: Neutral
Formula: C22H19FN2O5S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(OCC(=O)N(C)c1ccccc1)=O
InChI:   InChI=1/C22H19FN2O5S/c1-25(19-7-3-2-4-8-19)21(26)15-30-22(27)16-6-5-9-20(14-16)31(28,29)24-18-12-10-17(23)11-13-18/h2-14,24H,15H2,1H3

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)=100.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.467 g/mol  logS: -5.61387  SlogP: 3.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589043  Sterimol/B1: 2.83061  Sterimol/B2: 3.59025  Sterimol/B3: 5.69794
  Sterimol/B4: 6.86283  Sterimol/L: 19.7319 
 
 Surface and Volume Properties
  Accessible surface: 698.618  Positive charged surface: 378.902  Negative charged surface: 319.716  Volume: 386.625
  Hydrophobic surface: 549.794  Hydrophilic surface: 148.824
 
 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.