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


PUBCHEM-ZINC06567166

 MMsINC code: MMs03801163
Type: Neutral
Formula: C16H12F5N3OS
SMILES:   s1cccc1C(F)(F)C(O)(Cn1ncnc1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H12F5N3OS/c17-15(18,13-2-1-7-26-13)14(25,8-24-10-22-9-23-24)11-3-5-12(6-4-11)16(19,20)21/h1-7,9-10,25H,8H2/t14-/m1/s1

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)=110.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.348 g/mol  logS: -4.77721  SlogP: 5.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156526  Sterimol/B1: 2.65951  Sterimol/B2: 3.28588  Sterimol/B3: 4.48176
  Sterimol/B4: 7.63317  Sterimol/L: 14.3493 
 
 Surface and Volume Properties
  Accessible surface: 529.44  Positive charged surface: 251.191  Negative charged surface: 278.25  Volume: 303.25
  Hydrophobic surface: 312.587  Hydrophilic surface: 216.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.