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


ASINEX-ZINC04993790

 MMsINC code: MMs00426280
Type: Tautomer
Formula: C16H19N5S2
SMILES:   s1c(ccc1C)CNCCCSc1nnnn1-c1ccccc1
InChI:   InChI=1/C16H19N5S2/c1-13-8-9-15(23-13)12-17-10-5-11-22-16-18-19-20-21(16)14-6-3-2-4-7-14/h2-4,6-9,17H,5,10-12H2,1H3

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)=66.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.495 g/mol  logS: -4.53314  SlogP: 3.57062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260804  Sterimol/B1: 2.66668  Sterimol/B2: 3.21158  Sterimol/B3: 4.52526
  Sterimol/B4: 6.88512  Sterimol/L: 20.6193 
 
 Surface and Volume Properties
  Accessible surface: 633.258  Positive charged surface: 338.405  Negative charged surface: 260.174  Volume: 325.875
  Hydrophobic surface: 538.936  Hydrophilic surface: 94.322
 
 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:  
   
Parent related molecule:


MMs00426279
ASINEX-ZINC04993790