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


MAYBRIDGE-ZINC03125791

 MMsINC code: MMs02160628
Type: Neutral
Formula: C19H16F3N3OS
SMILES:   S(CCNC(=O)Nc1ccccc1)c1cc(nc2c1cccc2)C(F)(F)F
InChI:   InChI=1/C19H16F3N3OS/c20-19(21,22)17-12-16(14-8-4-5-9-15(14)25-17)27-11-10-23-18(26)24-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,23,24,26)

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)=89.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.417 g/mol  logS: -6.04194  SlogP: 5.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011305  Sterimol/B1: 2.79397  Sterimol/B2: 3.0604  Sterimol/B3: 4.59448
  Sterimol/B4: 6.13648  Sterimol/L: 20.3292 
 
 Surface and Volume Properties
  Accessible surface: 637.421  Positive charged surface: 311.835  Negative charged surface: 320.462  Volume: 335.375
  Hydrophobic surface: 420.242  Hydrophilic surface: 217.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.