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


ASINEX-ZINC01238073

 MMsINC code: MMs00233807
Type: Neutral
Formula: C22H28N4O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)C1CC1
InChI:   InChI=1/C22H28N4O5S/c27-22(17-3-4-17)26-11-9-16(10-12-26)21-24-20(25-31-21)15-5-7-19(8-6-15)32(28,29)23-14-18-2-1-13-30-18/h5-8,16-18,23H,1-4,9-14H2/t18-/m0/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)=69.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.555 g/mol  logS: -4.55414  SlogP: 2.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387519  Sterimol/B1: 2.43058  Sterimol/B2: 3.16423  Sterimol/B3: 5.44444
  Sterimol/B4: 7.71131  Sterimol/L: 22.0034 
 
 Surface and Volume Properties
  Accessible surface: 757.397  Positive charged surface: 498.477  Negative charged surface: 258.92  Volume: 418
  Hydrophobic surface: 557.591  Hydrophilic surface: 199.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.