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


IBS-ZINC02349714

 MMsINC code: MMs01839946
Type: Neutral
Formula: C19H13FN4OS
SMILES:   s1c2nc(ccc2c(N)c1C(=O)Nc1ccccc1F)-c1cccnc1
InChI:   InChI=1/C19H13FN4OS/c20-13-5-1-2-6-15(13)23-18(25)17-16(21)12-7-8-14(24-19(12)26-17)11-4-3-9-22-10-11/h1-10H,21H2,(H,23,25)

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)=104.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.404 g/mol  logS: -5.66748  SlogP: 4.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005225  Sterimol/B1: 2.097  Sterimol/B2: 3.13272  Sterimol/B3: 4.41288
  Sterimol/B4: 5.12346  Sterimol/L: 20.0389 
 
 Surface and Volume Properties
  Accessible surface: 585.71  Positive charged surface: 317.4  Negative charged surface: 257.599  Volume: 319.5
  Hydrophobic surface: 473.385  Hydrophilic surface: 112.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.