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


ASINEX-ZINC01361399

 MMsINC code: MMs00246552
Type: Neutral
Formula: C19H21N7O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnnn1-c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H21N7O3S/c1-15(27)20-16-7-9-18(10-8-16)30(28,29)25-13-11-24(12-14-25)19-21-22-23-26(19)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,20,27)

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)=163.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.489 g/mol  logS: -3.64867  SlogP: 1.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705765  Sterimol/B1: 3.23879  Sterimol/B2: 4.31762  Sterimol/B3: 4.406
  Sterimol/B4: 7.09276  Sterimol/L: 18.6106 
 
 Surface and Volume Properties
  Accessible surface: 667.84  Positive charged surface: 358.97  Negative charged surface: 275.506  Volume: 375.75
  Hydrophobic surface: 509.521  Hydrophilic surface: 158.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.