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


IBS-ZINC00627463

 MMsINC code: MMs01755717
Type: Neutral
Formula: C23H25NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1cc2OC(=O)C(CCC)=C(c2cc1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6S/c1-4-5-20-16(3)19-11-8-17(14-21(19)30-23(20)26)29-22(25)12-13-24-31(27,28)18-9-6-15(2)7-10-18/h6-11,14,24H,4-5,12-13H2,1-3H3

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)=71.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -6.48311  SlogP: 3.76162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044015  Sterimol/B1: 4.12183  Sterimol/B2: 4.13818  Sterimol/B3: 4.7136
  Sterimol/B4: 6.15426  Sterimol/L: 21.5238 
 
 Surface and Volume Properties
  Accessible surface: 740.104  Positive charged surface: 425.469  Negative charged surface: 314.635  Volume: 407.125
  Hydrophobic surface: 548.718  Hydrophilic surface: 191.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.