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


ASINEX-ZINC01365427

 MMsINC code: MMs00248556
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)C)-c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H19N3O2S/c1-13-3-5-15(6-4-13)20(26)23-21-22-18(12-27-21)16-7-8-19-17(11-16)9-10-24(19)14(2)25/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,26)

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)=91.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.98267  SlogP: 4.27979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445088  Sterimol/B1: 2.52321  Sterimol/B2: 2.54693  Sterimol/B3: 2.62233
  Sterimol/B4: 6.88345  Sterimol/L: 21.6929 
 
 Surface and Volume Properties
  Accessible surface: 649.493  Positive charged surface: 367.026  Negative charged surface: 282.466  Volume: 355.125
  Hydrophobic surface: 551.437  Hydrophilic surface: 98.056
 
 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.