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


PUBCHEM-ZINC06459112

 MMsINC code: MMs03746847
Type: Neutral
Formula: C26H27N3O5S
SMILES:   s1c(nc(C(=O)C2C(N(CCCN3CCOCC3)C(=O)C2=O)c2occc2)c1C)-c1ccccc
1
InChI:   InChI=1/C26H27N3O5S/c1-17-21(27-25(35-17)18-7-3-2-4-8-18)23(30)20-22(19-9-5-14-34-19)29(26(32)24(20)31)11-6-10-28-12-15-33-16-13-28/h2-5,7-9,14,20,22H,6,10-13,15-16H2,1H3/t20-,22-/m0/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)=100.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.584 g/mol  logS: -5.92525  SlogP: 3.48082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989814  Sterimol/B1: 1.98131  Sterimol/B2: 5.16671  Sterimol/B3: 5.33637
  Sterimol/B4: 10.6736  Sterimol/L: 18.2772 
 
 Surface and Volume Properties
  Accessible surface: 764.655  Positive charged surface: 484.287  Negative charged surface: 280.368  Volume: 453
  Hydrophobic surface: 643.853  Hydrophilic surface: 120.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03746848
PUBCHEM-ZINC06459112