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


IBS-ZINC00529578

MMsINC code: MMs01747274

Type: Neutral
Formula: C13H10F4N4OS
SMILES:   S1c2c(c(F)c(F)c(F)c2F)C(O)Nc2c1ncnc2N(C)C
InChI:   InChI=1/C13H10F4N4OS/c1-21(2)11-9-13(19-3-18-11)23-10-4(12(22)20-9)5(14)6(15)7(16)8(10)17/h3,12,20,22H,1-2H3/t12-/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)=133.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.308 g/mol  logS: -4.4599  SlogP: 2.7621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100851  Sterimol/B1: 2.51653  Sterimol/B2: 3.90945  Sterimol/B3: 4.13279
  Sterimol/B4: 5.19849  Sterimol/L: 13.5302 
 
 Surface and Volume Properties
  Accessible surface: 479.974  Positive charged surface: 292.988  Negative charged surface: 186.986  Volume: 260.625
  Hydrophobic surface: 348.925  Hydrophilic surface: 131.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.