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


PUBCHEM-ZINC06617154

 MMsINC code: MMs03822457
Type: Neutral
Formula: C20H26N4O2S2
SMILES:   s1cc(nc1C1CCN(CC1)C(=O)C1C(C)(C)C1(C)C)C(=O)Nc1sccn1
InChI:   InChI=1/C20H26N4O2S2/c1-19(2)14(20(19,3)4)17(26)24-8-5-12(6-9-24)16-22-13(11-28-16)15(25)23-18-21-7-10-27-18/h7,10-12,14H,5-6,8-9H2,1-4H3,(H,21,23,25)

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)=76.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.586 g/mol  logS: -4.5789  SlogP: 4.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619746  Sterimol/B1: 2.27979  Sterimol/B2: 2.64093  Sterimol/B3: 5.74997
  Sterimol/B4: 6.43006  Sterimol/L: 21.0977 
 
 Surface and Volume Properties
  Accessible surface: 680.12  Positive charged surface: 423.079  Negative charged surface: 257.041  Volume: 389.875
  Hydrophobic surface: 574.253  Hydrophilic surface: 105.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.