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


CHEMDIV-ZINC06721231

 MMsINC code: MMs01000754
Type: Neutral
Formula: C21H21FN4OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1nc2c(nc1N1CCCCC1)cccc2
InChI:   InChI=1/C21H21FN4OS/c22-15-8-10-16(11-9-15)23-19(27)14-28-21-20(26-12-4-1-5-13-26)24-17-6-2-3-7-18(17)25-21/h2-3,6-11H,1,4-5,12-14H2,(H,23,27)

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)=146.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.30097  SlogP: 4.49  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435172  Sterimol/B1: 3.13486  Sterimol/B2: 3.37198  Sterimol/B3: 3.94525
  Sterimol/B4: 10.7576  Sterimol/L: 17.4766 
 
 Surface and Volume Properties
  Accessible surface: 674.226  Positive charged surface: 427.197  Negative charged surface: 247.029  Volume: 366.25
  Hydrophobic surface: 573.759  Hydrophilic surface: 100.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.