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


ENAMINE-ZINC05447411

 MMsINC code: MMs01615507
Type: Neutral
Formula: C24H19N3S2
SMILES:   s1c2c(nc1C(=Cc1ccc(N(C)C)cc1)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C24H19N3S2/c1-27(2)17-13-11-16(12-14-17)15-18(23-25-19-7-3-5-9-21(19)28-23)24-26-20-8-4-6-10-22(20)29-24/h3-15H,1-2H3

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)=149.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.569 g/mol  logS: -6.37092  SlogP: 6.37819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327953  Sterimol/B1: 2.51611  Sterimol/B2: 2.57083  Sterimol/B3: 4.21603
  Sterimol/B4: 10.0317  Sterimol/L: 18.314 
 
 Surface and Volume Properties
  Accessible surface: 651.521  Positive charged surface: 400.822  Negative charged surface: 250.699  Volume: 388.75
  Hydrophobic surface: 615.031  Hydrophilic surface: 36.49
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.