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


ENAMINE-ZINC03478720

 MMsINC code: MMs01464899
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(OCC(=O)Nc1cc(ccc1)C)=O
InChI:   InChI=1/C21H24N2O6S/c1-15-6-5-7-17(12-15)22-20(24)14-29-21(25)16-8-9-18(28-2)19(13-16)30(26,27)23-10-3-4-11-23/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,24)

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)=90.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.75328  SlogP: 2.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423342  Sterimol/B1: 3.9841  Sterimol/B2: 4.12945  Sterimol/B3: 4.79371
  Sterimol/B4: 5.35885  Sterimol/L: 21.7835 
 
 Surface and Volume Properties
  Accessible surface: 712.246  Positive charged surface: 463.439  Negative charged surface: 248.806  Volume: 391.5
  Hydrophobic surface: 567.11  Hydrophilic surface: 145.136
 
 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.