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


ENAMINE-ZINC03320131

 MMsINC code: MMs01369742
Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C24H24N2O5S/c1-18(20-11-6-3-7-12-20)26-23(27)17-31-24(28)21-13-8-14-22(15-21)32(29,30)25-16-19-9-4-2-5-10-19/h2-15,18,25H,16-17H2,1H3,(H,26,27)/t18-/m0/s1

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)=61.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.64017  SlogP: 3.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442697  Sterimol/B1: 3.72809  Sterimol/B2: 4.12783  Sterimol/B3: 4.30266
  Sterimol/B4: 7.20531  Sterimol/L: 21.3115 
 
 Surface and Volume Properties
  Accessible surface: 782.335  Positive charged surface: 422.822  Negative charged surface: 359.514  Volume: 421.25
  Hydrophobic surface: 600.374  Hydrophilic surface: 181.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.