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


ASINEX-ZINC01372212

 MMsINC code: MMs00250612
Type: Neutral
Formula: C16H18N4OS3
SMILES:   s1c2nc(nc(SCC(=O)Nc3sccn3)c2c(C)c1C)CCC
InChI:   InChI=1/C16H18N4OS3/c1-4-5-11-18-14(13-9(2)10(3)24-15(13)19-11)23-8-12(21)20-16-17-6-7-22-16/h6-7H,4-5,8H2,1-3H3,(H,17,20,21)

Download   format file 
Drug Similarity  |  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)=66.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.545 g/mol  logS: -6.53627  SlogP: 4.44791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244776  Sterimol/B1: 1.97979  Sterimol/B2: 2.45641  Sterimol/B3: 3.2406
  Sterimol/B4: 11.6722  Sterimol/L: 17.1233 
 
 Surface and Volume Properties
  Accessible surface: 626.97  Positive charged surface: 371.391  Negative charged surface: 250.542  Volume: 336.5
  Hydrophobic surface: 479.062  Hydrophilic surface: 147.908
 
 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.