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


ASINEX-ZINC01361309

 MMsINC code: MMs00246496
Type: Neutral
Formula: C21H20F3N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C21H20F3N3O3S/c1-14-4-6-15(7-5-14)19-25-20(30-26-19)16-3-2-12-27(13-16)31(28,29)18-10-8-17(9-11-18)21(22,23)24/h4-11,16H,2-3,12-13H2,1H3/t16-/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)=85.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.469 g/mol  logS: -6.88407  SlogP: 4.94362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048055  Sterimol/B1: 3.80921  Sterimol/B2: 4.09567  Sterimol/B3: 4.22848
  Sterimol/B4: 7.34671  Sterimol/L: 20.4809 
 
 Surface and Volume Properties
  Accessible surface: 694.871  Positive charged surface: 332.761  Negative charged surface: 362.109  Volume: 378.875
  Hydrophobic surface: 492.878  Hydrophilic surface: 201.993
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.