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


CHEMDIV-ZINC04922052

 MMsINC code: MMs00967940
Type: Neutral
Formula: C18H13FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cccnc1)-c1ccccc1F)C
InChI:   InChI=1/C18H13FN4OS/c1-23-18-13(16(22-23)12-6-2-3-7-14(12)19)9-15(25-18)17(24)21-11-5-4-8-20-10-11/h2-10H,1H3,(H,21,24)

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)=113.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.393 g/mol  logS: -5.53479  SlogP: 4.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976318  Sterimol/B1: 1.969  Sterimol/B2: 2.54767  Sterimol/B3: 2.85882
  Sterimol/B4: 9.67515  Sterimol/L: 17.9095 
 
 Surface and Volume Properties
  Accessible surface: 579.409  Positive charged surface: 339.626  Negative charged surface: 233.947  Volume: 313.5
  Hydrophobic surface: 504.98  Hydrophilic surface: 74.429
 
 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.