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


PUBCHEM-ZINC06864157

 MMsINC code: MMs03882347
Type: Neutral
Formula: C22H19FN2OS
SMILES:   s1c2n(Cc3ccc(F)cc3)c(cc2cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H19FN2OS/c23-19-8-6-17(7-9-19)15-25-20(14-18-11-13-27-22(18)25)21(26)24-12-10-16-4-2-1-3-5-16/h1-9,11,13-14H,10,12,15H2,(H,24,26)

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)=75.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.471 g/mol  logS: -6.17834  SlogP: 5.12907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606458  Sterimol/B1: 3.54569  Sterimol/B2: 3.78979  Sterimol/B3: 5.47031
  Sterimol/B4: 6.73194  Sterimol/L: 17.0988 
 
 Surface and Volume Properties
  Accessible surface: 645.046  Positive charged surface: 327.399  Negative charged surface: 310.839  Volume: 359.625
  Hydrophobic surface: 603.054  Hydrophilic surface: 41.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.