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


ENAMINE-ZINC03235778

 MMsINC code: MMs01321735
Type: Neutral
Formula: C28H27N3O6S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(c
c2)C)cc1)C
InChI:   InChI=1/C28H27N3O6S2/c1-18-3-10-23-24(15-18)38-27(30-23)20-6-8-22(9-7-20)29-26(32)17-37-28(33)21-5-4-19(2)25(16-21)39(34,35)31-11-13-36-14-12-31/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,32)

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)=147.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.671 g/mol  logS: -7.97324  SlogP: 4.39654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163533  Sterimol/B1: 3.21697  Sterimol/B2: 3.63988  Sterimol/B3: 4.79163
  Sterimol/B4: 6.79759  Sterimol/L: 27.8688 
 
 Surface and Volume Properties
  Accessible surface: 872.326  Positive charged surface: 518.644  Negative charged surface: 353.683  Volume: 500.125
  Hydrophobic surface: 697.788  Hydrophilic surface: 174.538
 
 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.