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


NIH-ZINC02938533

 MMsINC code: MMs02525006
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)NCc1ccccc1OC)c1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H24N2O6S/c1-28-17-9-11-18(12-10-17)31(26,27)24-19(21-8-5-13-30-21)14-22(25)23-15-16-6-3-4-7-20(16)29-2/h3-13,19,24H,14-15H2,1-2H3,(H,23,25)/t19-/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)=53.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.66548  SlogP: 3.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184506  Sterimol/B1: 2.50233  Sterimol/B2: 3.48993  Sterimol/B3: 6.20716
  Sterimol/B4: 12.8112  Sterimol/L: 15.2084 
 
 Surface and Volume Properties
  Accessible surface: 716.237  Positive charged surface: 463.761  Negative charged surface: 252.476  Volume: 403.625
  Hydrophobic surface: 601.031  Hydrophilic surface: 115.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.