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


ASINEX-ZINC04849261

 MMsINC code: MMs00379651
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1nc2c(cc1CC)cccc2
InChI:   InChI=1/C21H19N3O2S/c1-2-14-11-15-7-3-4-8-16(15)23-21(14)27-13-20(26)24-12-19(25)22-17-9-5-6-10-18(17)24/h3-11H,2,12-13H2,1H3,(H,22,25)

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)=109.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.22314  SlogP: 3.87457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199903  Sterimol/B1: 2.43505  Sterimol/B2: 2.55239  Sterimol/B3: 3.40654
  Sterimol/B4: 9.50994  Sterimol/L: 17.6708 
 
 Surface and Volume Properties
  Accessible surface: 628.425  Positive charged surface: 363.58  Negative charged surface: 259.168  Volume: 351.125
  Hydrophobic surface: 467.352  Hydrophilic surface: 161.073
 
 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.