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


PUBCHEM-ZINC06101366

 MMsINC code: MMs03543464
Type: Neutral
Formula: C26H28N4O4S
SMILES:   S(=O)(=O)(NCCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc(OCC)
cc1
InChI:   InChI=1/C26H28N4O4S/c1-2-34-20-12-14-21(15-13-20)35(32,33)27-17-16-25(31)28-24(18-19-8-4-3-5-9-19)26-29-22-10-6-7-11-23(22)30-26/h3-15,24,27H,2,16-18H2,1H3,(H,28,31)(H,29,30)/t24-/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)=55.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.6 g/mol  logS: -5.50373  SlogP: 3.82567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168129  Sterimol/B1: 2.48452  Sterimol/B2: 6.68952  Sterimol/B3: 8.08738
  Sterimol/B4: 9.27172  Sterimol/L: 19.5292 
 
 Surface and Volume Properties
  Accessible surface: 835.217  Positive charged surface: 493.365  Negative charged surface: 341.852  Volume: 462.625
  Hydrophobic surface: 655.917  Hydrophilic surface: 179.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.