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


ASINEX-ZINC01332789

 MMsINC code: MMs00238106
Type: Neutral
Formula: C18H18N4OS3
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2sc3CCCCc3c12)C1CC1
InChI:   InChI=1/C18H18N4OS3/c23-13(20-18-19-7-8-24-18)9-25-16-14-11-3-1-2-4-12(11)26-17(14)22-15(21-16)10-5-6-10/h7-8,10H,1-6,9H2,(H,19,20,23)

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)=68.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.567 g/mol  logS: -6.73573  SlogP: 4.63474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257121  Sterimol/B1: 2.56386  Sterimol/B2: 2.9856  Sterimol/B3: 3.12105
  Sterimol/B4: 10.5028  Sterimol/L: 17.5178 
 
 Surface and Volume Properties
  Accessible surface: 644.207  Positive charged surface: 387.327  Negative charged surface: 251.843  Volume: 354.25
  Hydrophobic surface: 479.247  Hydrophilic surface: 164.96
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.