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


ASINEX-ZINC00884415

 MMsINC code: MMs00207406
Type: Neutral
Formula: C25H25N3OS2
SMILES:   s1cccc1CN(Cc1cc2cc(ccc2nc1O)C)C(=S)NC(C)c1ccccc1
InChI:   InChI=1/C25H25N3OS2/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-31-22)25(30)26-18(2)19-7-4-3-5-8-19/h3-14,18H,15-16H2,1-2H3,(H,26,30)(H,27,29)/t18-/m1/s1

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)=92.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.627 g/mol  logS: -7.40127  SlogP: 6.57652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143161  Sterimol/B1: 2.54371  Sterimol/B2: 3.79003  Sterimol/B3: 6.37018
  Sterimol/B4: 10.3144  Sterimol/L: 14.9304 
 
 Surface and Volume Properties
  Accessible surface: 720.327  Positive charged surface: 370.791  Negative charged surface: 344.791  Volume: 432.25
  Hydrophobic surface: 573.66  Hydrophilic surface: 146.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.