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


CHEMDIV-ZINC06752296

 MMsINC code: MMs01015454
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(Cc1ccccc1F)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C22H25FN4OS/c1-2-17-8-5-6-12-26(17)21(28)14-27-20-13-24-11-10-19(20)25-22(27)29-15-16-7-3-4-9-18(16)23/h3-4,7,9-11,13,17H,2,5-6,8,12,14-15H2,1H3/t17-/m0/s1

Download   format file 
Drug Similarity  |  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)=72.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.47618  SlogP: 5.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196622  Sterimol/B1: 2.4665  Sterimol/B2: 4.21826  Sterimol/B3: 7.67905
  Sterimol/B4: 10.0374  Sterimol/L: 14.554 
 
 Surface and Volume Properties
  Accessible surface: 688.125  Positive charged surface: 467.407  Negative charged surface: 220.719  Volume: 388.75
  Hydrophobic surface: 595.058  Hydrophilic surface: 93.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.