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


ASINEX-ZINC01364253

 MMsINC code: MMs00247938
Type: Neutral
Formula: C18H16F3N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChI:   InChI=1/C18H16F3N3O3S2/c19-18(20,21)13-6-1-2-8-15(13)29(25,26)24-9-3-5-12(11-24)17-22-16(23-27-17)14-7-4-10-28-14/h1-2,4,6-8,10,12H,3,5,9,11H2/t12-/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)=73.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.47 g/mol  logS: -6.0327  SlogP: 4.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106728  Sterimol/B1: 2.55961  Sterimol/B2: 2.97825  Sterimol/B3: 5.94419
  Sterimol/B4: 7.75941  Sterimol/L: 17.3104 
 
 Surface and Volume Properties
  Accessible surface: 626.346  Positive charged surface: 279.679  Negative charged surface: 346.667  Volume: 351.625
  Hydrophobic surface: 457.413  Hydrophilic surface: 168.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.