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


ASINEX-ZINC04849275

 MMsINC code: MMs00379666
Type: Neutral
Formula: C21H22N2OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc2c(cc1CC)cccc2C
InChI:   InChI=1/C21H22N2OS/c1-4-16-12-17-10-7-9-15(3)20(17)23-21(16)25-13-19(24)22-18-11-6-5-8-14(18)2/h5-12H,4,13H2,1-3H3,(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)=92.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -6.29914  SlogP: 5.14481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210906  Sterimol/B1: 2.40153  Sterimol/B2: 2.55083  Sterimol/B3: 3.42444
  Sterimol/B4: 9.63265  Sterimol/L: 17.8039 
 
 Surface and Volume Properties
  Accessible surface: 637.229  Positive charged surface: 378.921  Negative charged surface: 252.066  Volume: 350.625
  Hydrophobic surface: 543.24  Hydrophilic surface: 93.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.