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


ENAMINE-ZINC03514071

 MMsINC code: MMs01484924
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O
InChI:   InChI=1/C24H25NO6S/c1-16-6-9-20-19(14-23(26)31-21(20)12-16)15-30-24(27)18-8-7-17(2)22(13-18)32(28,29)25-10-4-3-5-11-25/h6-9,12-14H,3-5,10-11,15H2,1-2H3

Download   format file 
Drug Similarity  |  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)=95.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -6.25876  SlogP: 3.63744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263251  Sterimol/B1: 3.18175  Sterimol/B2: 3.57603  Sterimol/B3: 4.40245
  Sterimol/B4: 6.85567  Sterimol/L: 21.8796 
 
 Surface and Volume Properties
  Accessible surface: 709.905  Positive charged surface: 410.247  Negative charged surface: 299.658  Volume: 410
  Hydrophobic surface: 550.895  Hydrophilic surface: 159.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.