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


IFLAB-ZINC04137676

 MMsINC code: MMs02020515
Type: Neutral
Formula: C13H10FN3OS2
SMILES:   s1c(C(=O)C)c(nc1Nc1sc2c(n1)c(F)ccc2)C
InChI:   InChI=1/C13H10FN3OS2/c1-6-11(7(2)18)20-12(15-6)17-13-16-10-8(14)4-3-5-9(10)19-13/h3-5H,1-2H3,(H,15,16,17)

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)=43.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.373 g/mol  logS: -4.83698  SlogP: 4.14652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608285  Sterimol/B1: 1.98826  Sterimol/B2: 2.37677  Sterimol/B3: 2.51216
  Sterimol/B4: 6.31207  Sterimol/L: 16.6769 
 
 Surface and Volume Properties
  Accessible surface: 498.817  Positive charged surface: 256.318  Negative charged surface: 242.5  Volume: 255.5
  Hydrophobic surface: 395.804  Hydrophilic surface: 103.013
 
 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.