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


ASINEX-ZINC04168584

 MMsINC code: MMs00313846
Type: Neutral
Formula: C18H11F2N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(F)cc2)c1ccc(F)cc1
InChI:   InChI=1/C18H11F2N3S/c19-12-5-3-11(4-6-12)18-21-15-8-7-13(20)10-14(15)17(22-23-18)16-2-1-9-24-16/h1-10H,(H,21,23)

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)=119.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.369 g/mol  logS: -6.27461  SlogP: 4.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679708  Sterimol/B1: 2.54517  Sterimol/B2: 2.82761  Sterimol/B3: 4.13381
  Sterimol/B4: 9.47358  Sterimol/L: 15.3394 
 
 Surface and Volume Properties
  Accessible surface: 534.793  Positive charged surface: 246.927  Negative charged surface: 287.866  Volume: 293.875
  Hydrophobic surface: 489.914  Hydrophilic surface: 44.879
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.