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


PUBCHEM-ZINC04527243

 MMsINC code: MMs03128390
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1c1ccccc1)C(=O)NC1CC1
InChI:   InChI=1/C22H24N2O4S/c1-27-17-10-15(11-18(12-17)28-2)21(26)24-19(20(25)23-16-8-9-16)13-29-22(24)14-6-4-3-5-7-14/h3-7,10-12,16,19,22H,8-9,13H2,1-2H3,(H,23,25)/t19-,22-/m0/s1

Download   format file 
Drug Similarity  |  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)=251.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.04008  SlogP: 3.3343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993529  Sterimol/B1: 2.49939  Sterimol/B2: 4.10058  Sterimol/B3: 4.61538
  Sterimol/B4: 9.41698  Sterimol/L: 16.5646 
 
 Surface and Volume Properties
  Accessible surface: 649.446  Positive charged surface: 451.195  Negative charged surface: 198.25  Volume: 379.625
  Hydrophobic surface: 506.8  Hydrophilic surface: 142.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.