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


COMGENEX-ZINC04510947

 MMsINC code: MMs01143613
Type: Neutral
Formula: C22H21F3N2OS
SMILES:   S(Cc1ccc(cc1)C(F)(F)F)C1=NC(C)=C(Cc2cc(ccc2)C)C(=O)N1C
InChI:   InChI=1/C22H21F3N2OS/c1-14-5-4-6-17(11-14)12-19-15(2)26-21(27(3)20(19)28)29-13-16-7-9-18(10-8-16)22(23,24)25/h4-11H,12-13H2,1-3H3

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)=67.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.483 g/mol  logS: -7.05194  SlogP: 6.16959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880704  Sterimol/B1: 2.80274  Sterimol/B2: 3.11498  Sterimol/B3: 5.41788
  Sterimol/B4: 6.51169  Sterimol/L: 19.4538 
 
 Surface and Volume Properties
  Accessible surface: 680.487  Positive charged surface: 369.802  Negative charged surface: 310.685  Volume: 378.375
  Hydrophobic surface: 517.466  Hydrophilic surface: 163.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.