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


MAYBRIDGE-ZINC00172988

 MMsINC code: MMs02146919
Type: Neutral
Formula: C13H9F4N3OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1C(F)(F)F)c1ncccn1
InChI:   InChI=1/C13H9F4N3OS/c14-8-2-3-10(9(6-8)13(15,16)17)20-11(21)7-22-12-18-4-1-5-19-12/h1-6H,7H2,(H,20,21)

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)=58.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.293 g/mol  logS: -5.25884  SlogP: 3.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163239  Sterimol/B1: 2.58209  Sterimol/B2: 2.82612  Sterimol/B3: 4.06979
  Sterimol/B4: 4.80294  Sterimol/L: 16.6846 
 
 Surface and Volume Properties
  Accessible surface: 510.499  Positive charged surface: 247.361  Negative charged surface: 263.138  Volume: 256.875
  Hydrophobic surface: 323.548  Hydrophilic surface: 186.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.