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


PUBCHEM-ZINC00418211

 MMsINC code: MMs02680017
Type: Neutral
Formula: C13H10FN3OS
SMILES:   S1C=CN2C1=NC(=O)C(Cc1ccc(F)cc1)=C2N
InChI:   InChI=1/C13H10FN3OS/c14-9-3-1-8(2-4-9)7-10-11(15)17-5-6-19-13(17)16-12(10)18/h1-6H,7,15H2

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)=49.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -3.38096  SlogP: 1.95467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140364  Sterimol/B1: 3.6233  Sterimol/B2: 3.63215  Sterimol/B3: 3.75073
  Sterimol/B4: 5.16057  Sterimol/L: 13.3884 
 
 Surface and Volume Properties
  Accessible surface: 443.798  Positive charged surface: 201.689  Negative charged surface: 242.109  Volume: 234.875
  Hydrophobic surface: 287.498  Hydrophilic surface: 156.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.