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


ASINEX-ZINC00922171

 MMsINC code: MMs00221716
Type: Neutral
Formula: C20H19F2N3OS
SMILES:   S(CC(=O)N(CC)CC)c1nc(nc2c1cc(F)cc2)-c1ccc(F)cc1
InChI:   InChI=1/C20H19F2N3OS/c1-3-25(4-2)18(26)12-27-20-16-11-15(22)9-10-17(16)23-19(24-20)13-5-7-14(21)8-6-13/h5-11H,3-4,12H2,1-2H3

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)=58.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.454 g/mol  logS: -7.4637  SlogP: 4.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394551  Sterimol/B1: 2.02754  Sterimol/B2: 4.75015  Sterimol/B3: 6.0889
  Sterimol/B4: 8.57697  Sterimol/L: 15.6104 
 
 Surface and Volume Properties
  Accessible surface: 617.875  Positive charged surface: 324.522  Negative charged surface: 283.287  Volume: 351.5
  Hydrophobic surface: 491.428  Hydrophilic surface: 126.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.