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


ASINEX-ZINC05003668

 MMsINC code: MMs00433168
Type: Neutral
Formula: C23H25N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCCC)/C/1=N/c1cc(ccc1C)C
InChI:   InChI=1/C23H25N3OS2/c1-5-6-13-26-21(27)20(22-25(4)18-9-7-8-10-19(18)28-22)29-23(26)24-17-14-15(2)11-12-16(17)3/h7-12,14H,5-6,13H2,1-4H3/b22-20-,24-23-

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)=118.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.605 g/mol  logS: -7.23178  SlogP: 6.07764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607087  Sterimol/B1: 2.40212  Sterimol/B2: 2.7181  Sterimol/B3: 4.35965
  Sterimol/B4: 12.7007  Sterimol/L: 17.4553 
 
 Surface and Volume Properties
  Accessible surface: 704.398  Positive charged surface: 442.861  Negative charged surface: 261.537  Volume: 406.875
  Hydrophobic surface: 598.431  Hydrophilic surface: 105.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.