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


CHEMDIV-ZINC04311510

 MMsINC code: MMs00933382
Type: Neutral
Formula: C24H20N2OS2
SMILES:   s1c-2c(c3c1N=C(SCc1ccccc1)N(CC=C)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C24H20N2OS2/c1-2-14-26-23(27)20-19-13-12-17-10-6-7-11-18(17)21(19)29-22(20)25-24(26)28-15-16-8-4-3-5-9-16/h2-11H,1,12-15H2

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)=58.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -8.28997  SlogP: 6.34274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414839  Sterimol/B1: 2.097  Sterimol/B2: 2.44191  Sterimol/B3: 4.81736
  Sterimol/B4: 9.12529  Sterimol/L: 19.9516 
 
 Surface and Volume Properties
  Accessible surface: 680.001  Positive charged surface: 387.542  Negative charged surface: 292.46  Volume: 391.75
  Hydrophobic surface: 576.639  Hydrophilic surface: 103.362
 
 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.