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


ASINEX-ZINC00048925

 MMsINC code: MMs00064539
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C)C)-c1ccccc1
InChI:   InChI=1/C20H17N3OS/c1-13-8-10-15(11-9-13)21-19(24)18-12-17-14(2)22-23(20(17)25-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,24)

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)=108.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -6.71394  SlogP: 4.95614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019094  Sterimol/B1: 2.70965  Sterimol/B2: 3.19835  Sterimol/B3: 4.86553
  Sterimol/B4: 6.61114  Sterimol/L: 18.744 
 
 Surface and Volume Properties
  Accessible surface: 622.602  Positive charged surface: 321.966  Negative charged surface: 294.839  Volume: 331.875
  Hydrophobic surface: 568.456  Hydrophilic surface: 54.146
 
 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.