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


ENAMINE-ZINC03434642

 MMsINC code: MMs01439836
Type: Neutral
Formula: C21H19N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)n1ncc(c1)C(=O)c1ccccc1O
InChI:   InChI=1/C21H19N3O6S/c25-19-7-2-1-6-18(19)20(26)16-13-22-24(14-16)21(27)15-4-3-5-17(12-15)31(28,29)23-8-10-30-11-9-23/h1-7,12-14,25H,8-11H2

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)=136.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.464 g/mol  logS: -3.78604  SlogP: 1.5291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531815  Sterimol/B1: 3.46127  Sterimol/B2: 4.42492  Sterimol/B3: 4.79977
  Sterimol/B4: 4.93073  Sterimol/L: 20.2002 
 
 Surface and Volume Properties
  Accessible surface: 679.827  Positive charged surface: 402.736  Negative charged surface: 277.091  Volume: 381.625
  Hydrophobic surface: 479.79  Hydrophilic surface: 200.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.