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


IFLAB-ZINC04392473

 MMsINC code: MMs02051410
Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(OC)c(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24N2O4S/c1-14-20(29-22(24-14)15-5-8-17(26-2)9-6-15)11-12-23-21(25)16-7-10-18(27-3)19(13-16)28-4/h5-10,13H,11-12H2,1-4H3,(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)=112.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.53312  SlogP: 4.11679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466963  Sterimol/B1: 2.46022  Sterimol/B2: 2.53123  Sterimol/B3: 6.14341
  Sterimol/B4: 7.74357  Sterimol/L: 23.6675 
 
 Surface and Volume Properties
  Accessible surface: 730.279  Positive charged surface: 512.732  Negative charged surface: 217.547  Volume: 392.875
  Hydrophobic surface: 644.391  Hydrophilic surface: 85.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.