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


IFLAB-ZINC04166524

 MMsINC code: MMs02024236
Type: Neutral
Formula: C18H19FN6O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1ncnc2n(nnc12)Cc1ccccc1F
InChI:   InChI=1/C18H19FN6O2S/c19-14-6-2-1-4-12(14)9-25-17-16(23-24-25)18(22-11-21-17)28-10-15(26)20-8-13-5-3-7-27-13/h1-2,4,6,11,13H,3,5,7-10H2,(H,20,26)/t13-/m0/s1

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)=78.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.98116  SlogP: 2.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382556  Sterimol/B1: 2.75065  Sterimol/B2: 3.07599  Sterimol/B3: 5.08885
  Sterimol/B4: 5.5767  Sterimol/L: 21.0515 
 
 Surface and Volume Properties
  Accessible surface: 674.493  Positive charged surface: 442.943  Negative charged surface: 231.55  Volume: 355.875
  Hydrophobic surface: 472.31  Hydrophilic surface: 202.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.