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


PUBCHEM-ZINC06395030

 MMsINC code: MMs03705300
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(N=Nc2cc(ccc2O)C(CC)C)cc1
InChI:   InChI=1/C20H25N3O3S/c1-3-15(2)16-6-11-20(24)19(14-16)22-21-17-7-9-18(10-8-17)27(25,26)23-12-4-5-13-23/h6-11,14-15,24H,3-5,12-13H2,1-2H3/b22-21+/t15-/m0/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)=73.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -5.40125  SlogP: 5.1056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572866  Sterimol/B1: 2.23338  Sterimol/B2: 3.56697  Sterimol/B3: 5.28288
  Sterimol/B4: 8.297  Sterimol/L: 18.7175 
 
 Surface and Volume Properties
  Accessible surface: 687.874  Positive charged surface: 433.895  Negative charged surface: 253.979  Volume: 367.25
  Hydrophobic surface: 540.376  Hydrophilic surface: 147.498
 
 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.