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


ASINEX-ZINC01354441

 MMsINC code: MMs00243762
Type: Neutral
Formula: C21H21N3OS
SMILES:   s1c(C)c(nc1NC)-c1cc2CCN(c2cc1)C(=O)c1ccccc1C
InChI:   InChI=1/C21H21N3OS/c1-13-6-4-5-7-17(13)20(25)24-11-10-15-12-16(8-9-18(15)24)19-14(2)26-21(22-3)23-19/h4-9,12H,10-11H2,1-3H3,(H,22,23)

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)=99.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -5.88307  SlogP: 4.67151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237221  Sterimol/B1: 2.75758  Sterimol/B2: 3.03795  Sterimol/B3: 3.4583
  Sterimol/B4: 6.7599  Sterimol/L: 19.7218 
 
 Surface and Volume Properties
  Accessible surface: 628.936  Positive charged surface: 407.171  Negative charged surface: 221.764  Volume: 352.75
  Hydrophobic surface: 563.241  Hydrophilic surface: 65.695
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.