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


CHEMDIV-ZINC02296031

 MMsINC code: MMs00873291
Type: Neutral
Formula: C24H28N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCC)N(CC1CCCCC1)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C24H28N2OS2/c1-2-14-28-24-25-22-20(23(27)26(24)15-16-8-4-3-5-9-16)19-13-12-17-10-6-7-11-18(17)21(19)29-22/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3

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)=59.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.633 g/mol  logS: -8.72919  SlogP: 6.68044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600961  Sterimol/B1: 2.00193  Sterimol/B2: 3.74938  Sterimol/B3: 3.9567
  Sterimol/B4: 11.1749  Sterimol/L: 17.3965 
 
 Surface and Volume Properties
  Accessible surface: 685.936  Positive charged surface: 465.782  Negative charged surface: 220.153  Volume: 410
  Hydrophobic surface: 622.09  Hydrophilic surface: 63.846
 
 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.