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


ASINEX-ZINC04967924

 MMsINC code: MMs00416797
Type: Neutral
Formula: C16H14FN5OS2
SMILES:   s1c(nnc1NC(=O)CSc1nc(ccn1)-c1ccc(F)cc1)CC
InChI:   InChI=1/C16H14FN5OS2/c1-2-14-21-22-16(25-14)20-13(23)9-24-15-18-8-7-12(19-15)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H,20,22,23)

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)=51.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -6.72974  SlogP: 3.42737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786932  Sterimol/B1: 2.05116  Sterimol/B2: 3.46976  Sterimol/B3: 4.20988
  Sterimol/B4: 5.6155  Sterimol/L: 22.1884 
 
 Surface and Volume Properties
  Accessible surface: 630.249  Positive charged surface: 342.551  Negative charged surface: 282.446  Volume: 322.125
  Hydrophobic surface: 448.135  Hydrophilic surface: 182.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.