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


PUBCHEM-ZINC03312405

 MMsINC code: MMs03011590
Type: Neutral
Formula: C26H26N4O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(-n2c(C)c(cc2C)C(=O)CN2C(=O)c3c(cccc3
N)C2=O)ccc1
InChI:   InChI=1/C26H26N4O6S/c1-16-13-21(23(31)15-29-25(32)20-7-4-8-22(27)24(20)26(29)33)17(2)30(16)18-5-3-6-19(14-18)37(34,35)28-9-11-36-12-10-28/h3-8,13-14H,9-12,15,27H2,1-2H3

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)=127.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.582 g/mol  logS: -4.74777  SlogP: 2.17614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067931  Sterimol/B1: 2.50396  Sterimol/B2: 2.54532  Sterimol/B3: 6.72124
  Sterimol/B4: 8.79535  Sterimol/L: 21.2705 
 
 Surface and Volume Properties
  Accessible surface: 791.206  Positive charged surface: 494.76  Negative charged surface: 296.446  Volume: 466.25
  Hydrophobic surface: 570.187  Hydrophilic surface: 221.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.