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


ASINEX-ZINC02350494

 MMsINC code: MMs00269847
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCC(=O)NCCc1ccccc1
InChI:   InChI=1/C16H16N4O3S2/c21-15(17-10-9-12-5-2-1-3-6-12)11-18-25(22,23)14-8-4-7-13-16(14)20-24-19-13/h1-8,18H,9-11H2,(H,17,21)

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)=51.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -3.73455  SlogP: 1.32847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500283  Sterimol/B1: 3.09294  Sterimol/B2: 4.66475  Sterimol/B3: 4.78473
  Sterimol/B4: 4.97942  Sterimol/L: 18.644 
 
 Surface and Volume Properties
  Accessible surface: 606.844  Positive charged surface: 343.62  Negative charged surface: 263.224  Volume: 321.375
  Hydrophobic surface: 379.57  Hydrophilic surface: 227.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.