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


ASINEX-ZINC00920549

 MMsINC code: MMs00220820
Type: Neutral
Formula: C21H19F3N4O4S
SMILES:   S(=O)(=O)(CCC(=O)NCc1cccnc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(OC)cc
1
InChI:   InChI=1/C21H19F3N4O4S/c1-32-16-6-4-15(5-7-16)17-11-18(21(22,23)24)28-20(27-17)33(30,31)10-8-19(29)26-13-14-3-2-9-25-12-14/h2-7,9,11-12H,8,10,13H2,1H3,(H,26,29)

Download   format file 
Drug Similarity  |  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)=121.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.467 g/mol  logS: -5.24945  SlogP: 3.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028431  Sterimol/B1: 2.38047  Sterimol/B2: 2.87615  Sterimol/B3: 4.97474
  Sterimol/B4: 9.99844  Sterimol/L: 22.5232 
 
 Surface and Volume Properties
  Accessible surface: 757.898  Positive charged surface: 420.479  Negative charged surface: 332.01  Volume: 396.125
  Hydrophobic surface: 490.988  Hydrophilic surface: 266.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.