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


ASINEX-ZINC00800204

 MMsINC code: MMs00169701
Type: Neutral
Formula: C18H23F3N2O3S
SMILES:   s1cccc1C(N(CC1OCCC1)C(=O)C(F)(F)F)C(=O)NC1CCCC1
InChI:   InChI=1/C18H23F3N2O3S/c19-18(20,21)17(25)23(11-13-7-3-9-26-13)15(14-8-4-10-27-14)16(24)22-12-5-1-2-6-12/h4,8,10,12-13,15H,1-3,5-7,9,11H2,(H,22,24)/t13-,15-/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)=144.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.453 g/mol  logS: -4.13819  SlogP: 3.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158831  Sterimol/B1: 2.65653  Sterimol/B2: 3.13073  Sterimol/B3: 6.33499
  Sterimol/B4: 9.24784  Sterimol/L: 14.5861 
 
 Surface and Volume Properties
  Accessible surface: 616.668  Positive charged surface: 380.264  Negative charged surface: 236.404  Volume: 349
  Hydrophobic surface: 507.75  Hydrophilic surface: 108.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.