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


ASINEX-ZINC04161514

 MMsINC code: MMs00312739
Type: Neutral
Formula: C17H24N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCC2)n1CCCOC
InChI:   InChI=1/C17H24N4O2S2/c1-23-10-5-9-21-16(14-8-4-11-24-14)19-20-17(21)25-12-15(22)18-13-6-2-3-7-13/h4,8,11,13H,2-3,5-7,9-10,12H2,1H3,(H,18,22)

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)=48.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.537 g/mol  logS: -5.28164  SlogP: 3.4604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285662  Sterimol/B1: 2.11185  Sterimol/B2: 3.0373  Sterimol/B3: 3.7582
  Sterimol/B4: 10.6055  Sterimol/L: 19.2518 
 
 Surface and Volume Properties
  Accessible surface: 668.478  Positive charged surface: 457.013  Negative charged surface: 211.465  Volume: 359.875
  Hydrophobic surface: 553.632  Hydrophilic surface: 114.846
 
 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.