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


ASINEX-ZINC00716875

 MMsINC code: MMs00152838
Type: Neutral
Formula: C21H13F3N6OS
SMILES:   S(CC1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C(F)(F)F)c1ncnc2[nH]cnc12
InChI:   InChI=1/C21H13F3N6OS/c22-21(23,24)12-4-3-5-13(8-12)30-16(29-15-7-2-1-6-14(15)20(30)31)9-32-19-17-18(26-10-25-17)27-11-28-19/h1-8,10-11H,9H2,(H,25,26,27,28)

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)=121.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.436 g/mol  logS: -8.17993  SlogP: 5.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813769  Sterimol/B1: 3.41208  Sterimol/B2: 3.90775  Sterimol/B3: 4.45895
  Sterimol/B4: 10.8449  Sterimol/L: 16.3386 
 
 Surface and Volume Properties
  Accessible surface: 669.279  Positive charged surface: 368.298  Negative charged surface: 300.981  Volume: 369.75
  Hydrophobic surface: 383.937  Hydrophilic surface: 285.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.