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


ASINEX-ZINC05017232

 MMsINC code: MMs00436473
Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c2ncnc(SCC(=O)NCc3ccccc3)c2cc1C
InChI:   InChI=1/C16H15N3OS2/c1-11-7-13-15(18-10-19-16(13)22-11)21-9-14(20)17-8-12-5-3-2-4-6-12/h2-7,10H,8-9H2,1H3,(H,17,20)

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)=48.9486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -6.13919  SlogP: 3.67462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311328  Sterimol/B1: 2.35407  Sterimol/B2: 3.61594  Sterimol/B3: 3.61936
  Sterimol/B4: 7.08195  Sterimol/L: 19.2765 
 
 Surface and Volume Properties
  Accessible surface: 592.173  Positive charged surface: 333.331  Negative charged surface: 252.976  Volume: 303
  Hydrophobic surface: 440.23  Hydrophilic surface: 151.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.