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


IFLAB-ZINC02709134

 MMsINC code: MMs01997864
Type: Neutral
Formula: C24H28N2O6S2
SMILES:   S(=O)(=O)(N(CC(O)CN(S(=O)(=O)C)c1ccc(cc1)C)c1ccccc1OC)c1cccc
c1
InChI:   InChI=1/C24H28N2O6S2/c1-19-13-15-20(16-14-19)25(33(3,28)29)17-21(27)18-26(23-11-7-8-12-24(23)32-2)34(30,31)22-9-5-4-6-10-22/h4-16,21,27H,17-18H2,1-3H3/t21-/m1/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)=144.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.628 g/mol  logS: -5.15196  SlogP: 3.02602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188061  Sterimol/B1: 3.99106  Sterimol/B2: 4.76152  Sterimol/B3: 4.83996
  Sterimol/B4: 8.81002  Sterimol/L: 16.3502 
 
 Surface and Volume Properties
  Accessible surface: 675.365  Positive charged surface: 385.212  Negative charged surface: 290.153  Volume: 452.875
  Hydrophobic surface: 568.933  Hydrophilic surface: 106.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.