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


NCID-ZINC01631724

 MMsINC code: MMs02276569
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(n1c2C3N(OCC=CC3C(OC)=O)CCc2c2c1cccc2)c1ccccc1
InChI:   InChI=1/C23H22N2O5S/c1-29-23(26)19-11-7-15-30-24-14-13-18-17-10-5-6-12-20(17)25(22(18)21(19)24)31(27,28)16-8-3-2-4-9-16/h2-12,19,21H,13-15H2,1H3/t19-,21+/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)=236.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -4.66091  SlogP: 3.16357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22379  Sterimol/B1: 2.33106  Sterimol/B2: 4.57323  Sterimol/B3: 6.5206
  Sterimol/B4: 7.57293  Sterimol/L: 14.6886 
 
 Surface and Volume Properties
  Accessible surface: 632.326  Positive charged surface: 400.9  Negative charged surface: 225.875  Volume: 385.75
  Hydrophobic surface: 545.42  Hydrophilic surface: 86.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.