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


ANALYTICONDISCOVERY-ZINC04235441

 MMsINC code: MMs00031423
Type: Neutral
Formula: C24H21N3O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3c4c(ccc3)cccc4)C2OC1)c1ccccc1C#N
InChI:   InChI=1/C24H21N3O6S/c25-12-16-7-2-4-11-21(16)34(29,30)27-19-13-31-23-20(14-32-22(19)23)33-24(28)26-18-10-5-8-15-6-1-3-9-17(15)18/h1-11,19-20,22-23,27H,13-14H2,(H,26,28)/t19-,20+,22+,23+/m0/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)=108.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.513 g/mol  logS: -6.10788  SlogP: 2.77328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864671  Sterimol/B1: 3.12077  Sterimol/B2: 4.75672  Sterimol/B3: 5.26367
  Sterimol/B4: 6.94421  Sterimol/L: 19.27 
 
 Surface and Volume Properties
  Accessible surface: 724.356  Positive charged surface: 410.745  Negative charged surface: 303.304  Volume: 418
  Hydrophobic surface: 539.801  Hydrophilic surface: 184.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.