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


ASINEX-ZINC00800200

 MMsINC code: MMs00169697
Type: Neutral
Formula: C18H23F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)C1CCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C18H23F3N2O2S/c19-18(20,21)17(25)23(13-8-3-4-9-13)15(14-10-5-11-26-14)16(24)22-12-6-1-2-7-12/h5,10-13,15H,1-4,6-9H2,(H,22,24)/t15-/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)=208.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.454 g/mol  logS: -4.39909  SlogP: 4.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127118  Sterimol/B1: 2.69975  Sterimol/B2: 3.49275  Sterimol/B3: 5.17039
  Sterimol/B4: 8.62855  Sterimol/L: 14.6868 
 
 Surface and Volume Properties
  Accessible surface: 578.439  Positive charged surface: 349.006  Negative charged surface: 229.433  Volume: 335
  Hydrophobic surface: 493.35  Hydrophilic surface: 85.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.