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


ENAMINE-ZINC02654438

 MMsINC code: MMs01277761
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O
)=O
InChI:   InChI=1/C26H23NO6S/c28-24-16-20(25-22-10-3-2-7-18(22)11-12-23(25)33-24)17-32-26(29)19-8-6-9-21(15-19)34(30,31)27-13-4-1-5-14-27/h2-3,6-12,15-16H,1,4-5,13-14,17H2

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)=109.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.50225  SlogP: 4.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426572  Sterimol/B1: 2.52499  Sterimol/B2: 3.64742  Sterimol/B3: 4.44393
  Sterimol/B4: 9.61583  Sterimol/L: 19.7255 
 
 Surface and Volume Properties
  Accessible surface: 730.242  Positive charged surface: 400.486  Negative charged surface: 320.913  Volume: 426.375
  Hydrophobic surface: 572.054  Hydrophilic surface: 158.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.