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


ASINEX-ZINC01370982

 MMsINC code: MMs00250277
Type: Neutral
Formula: C23H29N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc2c(n1CC(C)C)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H29N5O3S/c1-17(2)16-28-22-7-5-4-6-21(22)25-23(28)26-12-14-27(15-13-26)32(30,31)20-10-8-19(9-11-20)24-18(3)29/h4-11,17H,12-16H2,1-3H3,(H,24,29)

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)=126.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.583 g/mol  logS: -5.02468  SlogP: 3.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694186  Sterimol/B1: 3.65252  Sterimol/B2: 3.92263  Sterimol/B3: 3.92331
  Sterimol/B4: 9.47655  Sterimol/L: 18.5054 
 
 Surface and Volume Properties
  Accessible surface: 722.542  Positive charged surface: 456.703  Negative charged surface: 265.838  Volume: 428.625
  Hydrophobic surface: 550.026  Hydrophilic surface: 172.516
 
 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.