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


ASINEX-ZINC04861351

 MMsINC code: MMs00388036
Type: Neutral
Formula: C24H24FN3S
SMILES:   S\1c2nc3c(cc2CN(/C/1=N/c1ccc(F)cc1)C1CCCCC1)cccc3C
InChI:   InChI=1/C24H24FN3S/c1-16-6-5-7-17-14-18-15-28(21-8-3-2-4-9-21)24(29-23(18)27-22(16)17)26-20-12-10-19(25)11-13-20/h5-7,10-14,21H,2-4,8-9,15H2,1H3/b26-24+

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)=79.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.541 g/mol  logS: -6.80053  SlogP: 6.87682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150581  Sterimol/B1: 2.40068  Sterimol/B2: 3.89648  Sterimol/B3: 6.31059
  Sterimol/B4: 6.42366  Sterimol/L: 16.4563 
 
 Surface and Volume Properties
  Accessible surface: 639.354  Positive charged surface: 375.048  Negative charged surface: 259.664  Volume: 387.375
  Hydrophobic surface: 568.366  Hydrophilic surface: 70.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.