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


ENAMINE-ZINC03544818

 MMsINC code: MMs01500190
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C23H22N2O6S/c1-16(22(26)25-13-12-17-5-2-3-7-21(17)25)31-23(27)18-8-10-20(11-9-18)32(28,29)24-15-19-6-4-14-30-19/h2-11,14,16,24H,12-13,15H2,1H3/t16-/m1/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)=76.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.52558  SlogP: 3.15907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617725  Sterimol/B1: 2.86546  Sterimol/B2: 3.716  Sterimol/B3: 6.43335
  Sterimol/B4: 6.88199  Sterimol/L: 22.2556 
 
 Surface and Volume Properties
  Accessible surface: 738.369  Positive charged surface: 386.191  Negative charged surface: 352.177  Volume: 406.5
  Hydrophobic surface: 561.536  Hydrophilic surface: 176.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.