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


ENAMINE-ZINC03234335

 MMsINC code: MMs01320862
Type: Neutral
Formula: C23H24N2O5S
SMILES:   S(=O)(=O)(NC(=O)c1cc(n(c1C)-c1ccc(cc1)C(OCC)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O5S/c1-5-30-23(27)18-8-10-19(11-9-18)25-16(3)14-21(17(25)4)22(26)24-31(28,29)20-12-6-15(2)7-13-20/h6-14H,5H2,1-4H3,(H,24,26)

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)=66.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.52 g/mol  logS: -5.54869  SlogP: 3.69796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657002  Sterimol/B1: 3.69417  Sterimol/B2: 3.74587  Sterimol/B3: 5.40497
  Sterimol/B4: 7.3475  Sterimol/L: 21.21 
 
 Surface and Volume Properties
  Accessible surface: 745.582  Positive charged surface: 426.845  Negative charged surface: 318.737  Volume: 409.75
  Hydrophobic surface: 585.424  Hydrophilic surface: 160.158
 
 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.