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


IBS-ZINC05500345

 MMsINC code: MMs01954052
Type: Neutral
Formula: C20H15F2N5OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C20H15F2N5OS/c21-14-6-7-17(16(22)8-14)26-18(28)11-29-20-15-9-25-27(19(15)23-12-24-20)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,26,28)

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)=93.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.436 g/mol  logS: -6.91592  SlogP: 4.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04298  Sterimol/B1: 2.41836  Sterimol/B2: 3.7523  Sterimol/B3: 5.27744
  Sterimol/B4: 5.95894  Sterimol/L: 20.6429 
 
 Surface and Volume Properties
  Accessible surface: 664.658  Positive charged surface: 390.391  Negative charged surface: 268.904  Volume: 356.5
  Hydrophobic surface: 521.233  Hydrophilic surface: 143.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.