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


ASINEX-ZINC04168592

 MMsINC code: MMs00313849
Type: Neutral
Formula: C22H21N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H21N3S/c1-14(2)16-7-9-17(10-8-16)22-23-19-11-6-15(3)13-18(19)21(24-25-22)20-5-4-12-26-20/h4-14H,1-3H3,(H,23,25)

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)=136.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -7.66293  SlogP: 5.61382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498945  Sterimol/B1: 3.00534  Sterimol/B2: 3.6676  Sterimol/B3: 3.6974
  Sterimol/B4: 9.25641  Sterimol/L: 17.0164 
 
 Surface and Volume Properties
  Accessible surface: 639.428  Positive charged surface: 367.705  Negative charged surface: 271.722  Volume: 358.625
  Hydrophobic surface: 553.105  Hydrophilic surface: 86.323
 
 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.