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


PUBCHEM-ZINC00673741

 MMsINC code: MMs02725057
Type: Neutral
Formula: C28H26N2O3S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)c
c1
InChI:   InChI=1/C28H26N2O3S/c1-19-17-20(2)27(21(3)18-19)30-34(32,33)26-15-13-25(14-16-26)29-28(31)24-11-9-23(10-12-24)22-7-5-4-6-8-22/h4-18,30H,1-3H3,(H,29,31)

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)=131.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.593 g/mol  logS: -8.23795  SlogP: 6.33196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399991  Sterimol/B1: 1.98576  Sterimol/B2: 4.13331  Sterimol/B3: 4.76508
  Sterimol/B4: 9.75637  Sterimol/L: 21.6416 
 
 Surface and Volume Properties
  Accessible surface: 746.92  Positive charged surface: 391.099  Negative charged surface: 345.46  Volume: 450.375
  Hydrophobic surface: 646.246  Hydrophilic surface: 100.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.