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


MAYBRIDGE-ZINC01027180

 MMsINC code: MMs02148740
Type: Neutral
Formula: C15H9F6N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C15H9F6N3OS/c1-24-13-9(11(23-24)15(19,20)21)6-10(26-13)12(25)22-8-4-2-7(3-5-8)14(16,17)18/h2-6H,1H3,(H,22,25)

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)=114.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.311 g/mol  logS: -6.36879  SlogP: 5.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176722  Sterimol/B1: 2.20672  Sterimol/B2: 2.54121  Sterimol/B3: 3.44503
  Sterimol/B4: 7.30897  Sterimol/L: 16.7791 
 
 Surface and Volume Properties
  Accessible surface: 561.991  Positive charged surface: 201.698  Negative charged surface: 355.008  Volume: 289.75
  Hydrophobic surface: 297.113  Hydrophilic surface: 264.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.