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


PUBCHEM-ZINC03452976

 MMsINC code: MMs03014311
Type: Neutral
Formula: C21H23N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nncn1-c1ccccc1
InChI:   InChI=1/C21H23N5O3S2/c27-20(15-30-21-24-22-16-26(21)18-7-3-1-4-8-18)23-17-9-11-19(12-10-17)31(28,29)25-13-5-2-6-14-25/h1,3-4,7-12,16H,2,5-6,13-15H2,(H,23,27)

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)=93.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.579 g/mol  logS: -5.98853  SlogP: 3.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270776  Sterimol/B1: 2.46167  Sterimol/B2: 3.87471  Sterimol/B3: 4.09032
  Sterimol/B4: 7.6257  Sterimol/L: 21.9501 
 
 Surface and Volume Properties
  Accessible surface: 728.882  Positive charged surface: 436.016  Negative charged surface: 292.866  Volume: 408.125
  Hydrophobic surface: 561.951  Hydrophilic surface: 166.931
 
 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.