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


ASINEX-ZINC00536415

 MMsINC code: MMs00138515
Type: Neutral
Formula: C13H9FN4OS2
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1F)-c1sccc1
InChI:   InChI=1/C13H9FN4OS2/c14-8-4-1-2-5-9(8)15-12(19)16-13-18-17-11(21-13)10-6-3-7-20-10/h1-7H,(H2,15,16,18,19)

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)=53.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -5.79345  SlogP: 4.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00525289  Sterimol/B1: 2.16675  Sterimol/B2: 2.52778  Sterimol/B3: 2.84857
  Sterimol/B4: 5.73924  Sterimol/L: 18.3732 
 
 Surface and Volume Properties
  Accessible surface: 521.964  Positive charged surface: 233.441  Negative charged surface: 288.523  Volume: 263.125
  Hydrophobic surface: 405.907  Hydrophilic surface: 116.057
 
 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.