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


ASINEX-ZINC00915622

 MMsINC code: MMs00218230
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(cc1C)ccc(C)c2C
InChI:   InChI=1/C21H22N2O2S/c1-13-5-6-16-11-14(2)21(23-20(16)15(13)3)26-12-19(24)22-17-7-9-18(25-4)10-8-17/h5-11H,12H2,1-4H3,(H,22,24)

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)=107.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.14775  SlogP: 4.89946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132317  Sterimol/B1: 1.98836  Sterimol/B2: 2.82317  Sterimol/B3: 2.96944
  Sterimol/B4: 9.38527  Sterimol/L: 20.3543 
 
 Surface and Volume Properties
  Accessible surface: 649.369  Positive charged surface: 406.575  Negative charged surface: 237.219  Volume: 356.625
  Hydrophobic surface: 553.297  Hydrophilic surface: 96.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.