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


PUBCHEM-ZINC06458428

 MMsINC code: MMs03744942
Type: Ionized
Formula: C24H30N3O6S+
SMILES:   s1cccc1C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C
(OCC)=O
InChI:   InChI=1/C24H29N3O6S/c1-4-33-24(31)19-14(2)17(15(3)25-19)21(28)18-20(16-6-5-13-34-16)27(23(30)22(18)29)8-7-26-9-11-32-12-10-26/h5-6,13,18,20,25H,4,7-12H2,1-3H3/p+1/t18-,20-/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)=77.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.585 g/mol  logS: -3.51153  SlogP: 0.83184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107651  Sterimol/B1: 2.50695  Sterimol/B2: 3.51276  Sterimol/B3: 6.60675
  Sterimol/B4: 7.47005  Sterimol/L: 20.6109 
 
 Surface and Volume Properties
  Accessible surface: 745.6  Positive charged surface: 503.484  Negative charged surface: 242.116  Volume: 454.5
  Hydrophobic surface: 534.918  Hydrophilic surface: 210.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03744936
PUBCHEM-ZINC06458428