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


CHEMBRIDGE-ZINC02760853

MMsINC code: MMs00715665

Type: Ionized
Formula: C23H24NO5S-
SMILES:   s1cc(-c2ccc(cc2)C2CCCCC2)c(C(OCC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C23H25NO5S/c1-2-29-23(28)21-18(14-30-22(21)24-19(25)12-13-20(26)27)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-15H,2-7H2,1H3,(H,24,25)(H,26,27)/p-1/b13-12+

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)=40.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -8.39739  SlogP: 3.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344184  Sterimol/B1: 2.56111  Sterimol/B2: 3.02976  Sterimol/B3: 4.18282
  Sterimol/B4: 8.65765  Sterimol/L: 22.1846 
 
 Surface and Volume Properties
  Accessible surface: 709.162  Positive charged surface: 429.057  Negative charged surface: 280.105  Volume: 401
  Hydrophobic surface: 512.542  Hydrophilic surface: 196.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1

  search links for this molecule:  
   
Parent related molecule:


MMs00715663
CHEMBRIDGE-ZINC02760853