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


ASINEX-ZINC04938530

 MMsINC code: MMs00406357
Type: Neutral
Formula: C14H10F3N5OS
SMILES:   s1ccnc1NC(=O)c1nnn(c1C)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H10F3N5OS/c1-8-11(12(23)19-13-18-5-6-24-13)20-21-22(8)10-4-2-3-9(7-10)14(15,16)17/h2-7H,1H3,(H,18,19,23)

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)=82.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.328 g/mol  logS: -4.02327  SlogP: 3.61482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222202  Sterimol/B1: 2.43677  Sterimol/B2: 2.88068  Sterimol/B3: 3.40339
  Sterimol/B4: 5.82251  Sterimol/L: 17.947 
 
 Surface and Volume Properties
  Accessible surface: 539.817  Positive charged surface: 225.026  Negative charged surface: 314.791  Volume: 280
  Hydrophobic surface: 321.563  Hydrophilic surface: 218.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.