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


PUBCHEM-ZINC02763953

 MMsINC code: MMs02919466
Type: Neutral
Formula: C15H13F3N4OS
SMILES:   s1c2cc(ccc2nc1NC(=O)Cn1nc(cc1C)C(F)(F)F)C
InChI:   InChI=1/C15H13F3N4OS/c1-8-3-4-10-11(5-8)24-14(19-10)20-13(23)7-22-9(2)6-12(21-22)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,20,23)

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)=74.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.356 g/mol  logS: -4.99499  SlogP: 4.34504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062858  Sterimol/B1: 3.67567  Sterimol/B2: 3.9839  Sterimol/B3: 4.19276
  Sterimol/B4: 5.07455  Sterimol/L: 17.4349 
 
 Surface and Volume Properties
  Accessible surface: 585.172  Positive charged surface: 278.638  Negative charged surface: 306.534  Volume: 293.125
  Hydrophobic surface: 386.676  Hydrophilic surface: 198.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.