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


CHEMDIV-ZINC03047760

 MMsINC code: MMs00907922
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)Nc3ccc(cc3C)C)c2C)cc1
InChI:   InChI=1/C22H26N2O4S/c1-6-24(7-2)29(26,27)17-9-11-20-18(13-17)16(5)21(28-20)22(25)23-19-10-8-14(3)12-15(19)4/h8-13H,6-7H2,1-5H3,(H,23,25)

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)=69.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -6.31596  SlogP: 4.64086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383032  Sterimol/B1: 2.1167  Sterimol/B2: 3.25609  Sterimol/B3: 5.86308
  Sterimol/B4: 6.04535  Sterimol/L: 20.8924 
 
 Surface and Volume Properties
  Accessible surface: 690.22  Positive charged surface: 421.014  Negative charged surface: 264.875  Volume: 392.875
  Hydrophobic surface: 561.731  Hydrophilic surface: 128.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.