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


IBS-ZINC02303249

 MMsINC code: MMs01827907
Type: Neutral
Formula: C22H24N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCCC)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H24N5O2S/c1-3-4-13-26-14-15-27(16-26)22-21(23-19-7-5-6-8-20(19)24-22)25-30(28,29)18-11-9-17(2)10-12-18/h5-12,14-16H,3-4,13H2,1-2H3,(H,23,25)/q+1

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)=97.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.67827  SlogP: 3.88372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970546  Sterimol/B1: 2.84489  Sterimol/B2: 5.14723  Sterimol/B3: 6.59981
  Sterimol/B4: 7.69213  Sterimol/L: 18.7327 
 
 Surface and Volume Properties
  Accessible surface: 704.201  Positive charged surface: 455.411  Negative charged surface: 248.789  Volume: 398
  Hydrophobic surface: 527.14  Hydrophilic surface: 177.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.