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


ASINEX-ZINC00730726

 MMsINC code: MMs00156347
Type: Neutral
Formula: C17H10F3N5OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(cc(C(F)(F)F)c1C#N)-c1ccncc1
InChI:   InChI=1/C17H10F3N5OS2/c18-17(19,20)12-7-13(10-1-3-22-4-2-10)24-15(11(12)8-21)28-9-14(26)25-16-23-5-6-27-16/h1-7H,9H2,(H,23,25,26)

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)=76.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.427 g/mol  logS: -5.47172  SlogP: 4.53288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619863  Sterimol/B1: 2.63674  Sterimol/B2: 2.63938  Sterimol/B3: 3.65517
  Sterimol/B4: 9.52206  Sterimol/L: 17.2297 
 
 Surface and Volume Properties
  Accessible surface: 616.638  Positive charged surface: 294.703  Negative charged surface: 316.4  Volume: 332
  Hydrophobic surface: 330.759  Hydrophilic surface: 285.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.