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


ENAMINE-ZINC03260355

 MMsINC code: MMs01336372
Type: Neutral
Formula: C16H12FN3OS2
SMILES:   s1cc(nc1NC(=O)c1cccnc1SC)-c1ccc(F)cc1
InChI:   InChI=1/C16H12FN3OS2/c1-22-15-12(3-2-8-18-15)14(21)20-16-19-13(9-23-16)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,19,20,21)

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)=77.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.422 g/mol  logS: -5.59092  SlogP: 4.3184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00203567  Sterimol/B1: 2.37493  Sterimol/B2: 2.37506  Sterimol/B3: 2.55423
  Sterimol/B4: 7.31541  Sterimol/L: 17.7233 
 
 Surface and Volume Properties
  Accessible surface: 570.586  Positive charged surface: 299.888  Negative charged surface: 270.698  Volume: 298.75
  Hydrophobic surface: 477.763  Hydrophilic surface: 92.823
 
 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.