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


PUBCHEM-ZINC06181946

 MMsINC code: MMs03584860
Type: Neutral
Formula: C22H22F3N3O4S
SMILES:   S(CCC(=O)N1CCOCC1)c1nc(cc(C(F)(F)F)c1C#N)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H22F3N3O4S/c1-30-18-4-3-14(11-19(18)31-2)17-12-16(22(23,24)25)15(13-26)21(27-17)33-10-5-20(29)28-6-8-32-9-7-28/h3-4,11-12H,5-10H2,1-2H3

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)=112.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.495 g/mol  logS: -5.6028  SlogP: 4.30878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220557  Sterimol/B1: 2.55307  Sterimol/B2: 2.92744  Sterimol/B3: 3.08576
  Sterimol/B4: 12.453  Sterimol/L: 17.0129 
 
 Surface and Volume Properties
  Accessible surface: 713.005  Positive charged surface: 453.426  Negative charged surface: 254.043  Volume: 411.375
  Hydrophobic surface: 472.728  Hydrophilic surface: 240.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.