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


PUBCHEM-ZINC04825820

 MMsINC code: MMs03176031
Type: Neutral
Formula: C17H12FN3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)c1ccccc1F
InChI:   InChI=1/C17H12FN3O2S/c18-13-7-3-1-5-11(13)15(22)20-14-8-4-2-6-12(14)16(23)21-17-19-9-10-24-17/h1-10H,(H,20,22)(H,19,21,23)

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)=88.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.366 g/mol  logS: -5.09121  SlogP: 3.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131899  Sterimol/B1: 2.57059  Sterimol/B2: 2.67345  Sterimol/B3: 2.72265
  Sterimol/B4: 10.174  Sterimol/L: 15.6841 
 
 Surface and Volume Properties
  Accessible surface: 555.685  Positive charged surface: 292.003  Negative charged surface: 263.682  Volume: 294.875
  Hydrophobic surface: 470.952  Hydrophilic surface: 84.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.