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


ASINEX-ZINC04904404

 MMsINC code: MMs00400382
Type: Neutral
Formula: C15H16N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccccc1)NC(=O)C1CC1
InChI:   InChI=1/C15H16N4O2S2/c20-12(16-8-10-4-2-1-3-5-10)9-22-15-19-18-14(23-15)17-13(21)11-6-7-11/h1-5,11H,6-9H2,(H,16,20)(H,17,18,21)

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)=51.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.451 g/mol  logS: -5.39765  SlogP: 2.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264897  Sterimol/B1: 2.33575  Sterimol/B2: 3.60463  Sterimol/B3: 3.72067
  Sterimol/B4: 7.02054  Sterimol/L: 20.1997 
 
 Surface and Volume Properties
  Accessible surface: 633.115  Positive charged surface: 342.974  Negative charged surface: 290.141  Volume: 313.25
  Hydrophobic surface: 401.596  Hydrophilic surface: 231.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.