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


ASINEX-ZINC04860871

 MMsINC code: MMs00387571
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC(C)C)-c1ccoc1C
InChI:   InChI=1/C20H23N3O3S/c1-13(2)11-23-19(17-9-10-26-14(17)3)21-22-20(23)27-12-18(24)15-5-7-16(25-4)8-6-15/h5-10,13H,11-12H2,1-4H3

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)=80.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -6.97861  SlogP: 4.75252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420101  Sterimol/B1: 2.45158  Sterimol/B2: 2.52644  Sterimol/B3: 5.25561
  Sterimol/B4: 8.50311  Sterimol/L: 19.6391 
 
 Surface and Volume Properties
  Accessible surface: 659.713  Positive charged surface: 395.863  Negative charged surface: 263.85  Volume: 370.875
  Hydrophobic surface: 515.165  Hydrophilic surface: 144.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.