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


PUBCHEM-ZINC06391408

 MMsINC code: MMs03703003
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(N=Nc2cc(ccc2O)C(CC)C)cc1
InChI:   InChI=1/C21H27N3O3S/c1-3-16(2)17-7-12-21(25)20(15-17)23-22-18-8-10-19(11-9-18)28(26,27)24-13-5-4-6-14-24/h7-12,15-16,25H,3-6,13-14H2,1-2H3/b23-22+/t16-/m1/s1

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)=71.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -5.60302  SlogP: 5.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414428  Sterimol/B1: 2.29385  Sterimol/B2: 3.56894  Sterimol/B3: 4.67679
  Sterimol/B4: 7.78734  Sterimol/L: 20.2891 
 
 Surface and Volume Properties
  Accessible surface: 690.287  Positive charged surface: 445.188  Negative charged surface: 245.099  Volume: 383.75
  Hydrophobic surface: 550.338  Hydrophilic surface: 139.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.