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


NCID-ZINC01729423

 MMsINC code: MMs02352506
Type: Neutral
Formula: C22H19NS
SMILES:   s1c2c(nc1C(Cc1ccccc1)Cc1ccccc1)cccc2
InChI:   InChI=1/C22H19NS/c1-3-9-17(10-4-1)15-19(16-18-11-5-2-6-12-18)22-23-20-13-7-8-14-21(20)24-22/h1-14,19H,15-16H2

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)=74.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.467 g/mol  logS: -5.47014  SlogP: 5.86524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202671  Sterimol/B1: 3.04272  Sterimol/B2: 3.91337  Sterimol/B3: 5.02647
  Sterimol/B4: 8.19277  Sterimol/L: 14.1823 
 
 Surface and Volume Properties
  Accessible surface: 577.311  Positive charged surface: 316.469  Negative charged surface: 260.843  Volume: 337.125
  Hydrophobic surface: 570.487  Hydrophilic surface: 6.8240000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.