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


MAYBRIDGE-ZINC01040599

 MMsINC code: MMs02153828
Type: Neutral
Formula: C18H10F3N5OS
SMILES:   s1cc(nc1-c1cccnc1)C(=O)\C(=N\Nc1cc(ccc1)C(F)(F)F)\C#N
InChI:   InChI=1/C18H10F3N5OS/c19-18(20,21)12-4-1-5-13(7-12)25-26-14(8-22)16(27)15-10-28-17(24-15)11-3-2-6-23-9-11/h1-7,9-10,25H/b26-14+

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)=136.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.372 g/mol  logS: -5.52105  SlogP: 4.70978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387078  Sterimol/B1: 2.42772  Sterimol/B2: 2.53812  Sterimol/B3: 2.73538
  Sterimol/B4: 8.89021  Sterimol/L: 18.9625 
 
 Surface and Volume Properties
  Accessible surface: 609.825  Positive charged surface: 253.708  Negative charged surface: 356.117  Volume: 325.5
  Hydrophobic surface: 345.889  Hydrophilic surface: 263.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.