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


ENAMINE-ZINC03295128

 MMsINC code: MMs01355424
Type: Neutral
Formula: C28H25NO6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OC(C(=O)c1ccc(cc1)C)c1ccc(cc
1)C)=O
InChI:   InChI=1/C28H25NO6S/c1-19-5-9-21(10-6-19)26(30)27(22-11-7-20(2)8-12-22)35-28(31)23-13-15-25(16-14-23)36(32,33)29-18-24-4-3-17-34-24/h3-17,27,29H,18H2,1-2H3/t27-/m1/s1

Download   format file 
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)=91.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.575 g/mol  logS: -7.93905  SlogP: 5.51784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566027  Sterimol/B1: 1.969  Sterimol/B2: 4.26255  Sterimol/B3: 4.56988
  Sterimol/B4: 10.5274  Sterimol/L: 22.7521 
 
 Surface and Volume Properties
  Accessible surface: 823.42  Positive charged surface: 418.938  Negative charged surface: 404.482  Volume: 466.5
  Hydrophobic surface: 662.563  Hydrophilic surface: 160.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.