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


ASINEX-ZINC04816070

 MMsINC code: MMs00373121
Type: Neutral
Formula: C18H14FN5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1C)-c1ccccc1F)cccc2
InChI:   InChI=1/C18H14FN5OS2/c1-24-16(11-6-2-3-7-12(11)19)22-23-18(24)26-10-15(25)21-17-20-13-8-4-5-9-14(13)27-17/h2-9H,10H2,1H3,(H,20,21,25)

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)=68.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.474 g/mol  logS: -7.76445  SlogP: 4.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932334  Sterimol/B1: 2.07077  Sterimol/B2: 2.3674  Sterimol/B3: 3.26799
  Sterimol/B4: 5.76463  Sterimol/L: 22.4823 
 
 Surface and Volume Properties
  Accessible surface: 639.448  Positive charged surface: 345.936  Negative charged surface: 293.513  Volume: 342.75
  Hydrophobic surface: 485.94  Hydrophilic surface: 153.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.