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


PUBCHEM-ZINC06426450

 MMsINC code: MMs03725993
Type: Neutral
Formula: C22H24N2O2S
SMILES:   s1c2c(nc1C(N1CCCCC1C(O)=O)c1cc(ccc1C)C)cccc2
InChI:   InChI=1/C22H24N2O2S/c1-14-10-11-15(2)16(13-14)20(24-12-6-5-8-18(24)22(25)26)21-23-17-7-3-4-9-19(17)27-21/h3-4,7,9-11,13,18,20H,5-6,8,12H2,1-2H3,(H,25,26)/t18-,20-/m1/s1

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)=134.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.23899  SlogP: 5.03714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385834  Sterimol/B1: 2.82056  Sterimol/B2: 3.83996  Sterimol/B3: 7.32789
  Sterimol/B4: 8.09307  Sterimol/L: 14.6141 
 
 Surface and Volume Properties
  Accessible surface: 620.261  Positive charged surface: 371.645  Negative charged surface: 248.616  Volume: 363.875
  Hydrophobic surface: 535.445  Hydrophilic surface: 84.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.