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


ENAMINE-ZINC03255784

 MMsINC code: MMs01333399
Type: Neutral
Formula: C26H26N2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OCC(=O)NC(c2ccccc2)c2ccccc2)=O)c(O
)cc1
InChI:   InChI=1/C26H26N2O7S/c29-23-12-11-21(36(32,33)28-13-15-34-16-14-28)17-22(23)26(31)35-18-24(30)27-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,25,29H,13-16,18H2,(H,27,30)

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)=118.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.567 g/mol  logS: -5.31807  SlogP: 2.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113059  Sterimol/B1: 2.52292  Sterimol/B2: 5.12731  Sterimol/B3: 7.31017
  Sterimol/B4: 8.67927  Sterimol/L: 19.6322 
 
 Surface and Volume Properties
  Accessible surface: 813.17  Positive charged surface: 493.931  Negative charged surface: 319.239  Volume: 459.75
  Hydrophobic surface: 632.599  Hydrophilic surface: 180.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.