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


IBS-ZINC02413940

 MMsINC code: MMs01856188
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(F)cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H16FN3OS/c1-12-3-9-16(10-4-12)24-20-17(13(2)23-24)11-18(26-20)19(25)22-15-7-5-14(21)6-8-15/h3-11H,1-2H3,(H,22,25)

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)=108.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -7.00892  SlogP: 5.09524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177028  Sterimol/B1: 2.45638  Sterimol/B2: 2.60145  Sterimol/B3: 3.15698
  Sterimol/B4: 9.59992  Sterimol/L: 18.686 
 
 Surface and Volume Properties
  Accessible surface: 623.026  Positive charged surface: 308.508  Negative charged surface: 308.548  Volume: 334.25
  Hydrophobic surface: 570.437  Hydrophilic surface: 52.589
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.