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


IBS-ZINC02094676

 MMsINC code: MMs01783224
Type: Neutral
Formula: C23H25NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1c2c(OC(=O)C=C2CC)cc(c1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6S/c1-4-17-14-22(26)30-20-13-16(3)12-19(23(17)20)29-21(25)6-5-11-24-31(27,28)18-9-7-15(2)8-10-18/h7-10,12-14,24H,4-6,11H2,1-3H3

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)=91.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -6.62663  SlogP: 3.67994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327503  Sterimol/B1: 2.96078  Sterimol/B2: 3.05274  Sterimol/B3: 4.22293
  Sterimol/B4: 8.12635  Sterimol/L: 19.5207 
 
 Surface and Volume Properties
  Accessible surface: 726.393  Positive charged surface: 414.506  Negative charged surface: 311.887  Volume: 404.125
  Hydrophobic surface: 540.641  Hydrophilic surface: 185.752
 
 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.