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


ANALYTICONDISCOVERY-ZINC08263747

 MMsINC code: MMs00039044
Type: Neutral
Formula: C23H23N3O5S2
SMILES:   s1cccc1S(=O)(=O)NC=1C=CC(=O)N2C=1C1CC(CN(C1)C(=O)COc1ccccc1)
C2
InChI:   InChI=1/C23H23N3O5S2/c27-20-9-8-19(24-33(29,30)22-7-4-10-32-22)23-17-11-16(13-26(20)23)12-25(14-17)21(28)15-31-18-5-2-1-3-6-18/h1-10,16-17,24H,11-15H2/t16-,17+/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)=133.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.585 g/mol  logS: -4.78959  SlogP: 2.1937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202215  Sterimol/B1: 3.54796  Sterimol/B2: 3.90884  Sterimol/B3: 5.43746
  Sterimol/B4: 7.87435  Sterimol/L: 14.7163 
 
 Surface and Volume Properties
  Accessible surface: 610.151  Positive charged surface: 336.47  Negative charged surface: 273.682  Volume: 415
  Hydrophobic surface: 466.598  Hydrophilic surface: 143.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.