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


ASINEX-ZINC00924392

 MMsINC code: MMs00222836
Type: Neutral
Formula: C20H19FN2OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc2c(cc1C)c(ccc2C)C
InChI:   InChI=1/C20H19FN2OS/c1-12-8-9-13(2)19-15(12)10-14(3)20(23-19)25-11-18(24)22-17-7-5-4-6-16(17)21/h4-10H,11H2,1-3H3,(H,22,24)

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)=98.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.449 g/mol  logS: -6.39235  SlogP: 5.02996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135194  Sterimol/B1: 2.60851  Sterimol/B2: 2.80648  Sterimol/B3: 4.89709
  Sterimol/B4: 5.96609  Sterimol/L: 18.9214 
 
 Surface and Volume Properties
  Accessible surface: 613.671  Positive charged surface: 343.123  Negative charged surface: 265.238  Volume: 334.875
  Hydrophobic surface: 530.278  Hydrophilic surface: 83.393
 
 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.