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


CHEMDIV-ZINC00543286

 MMsINC code: MMs00855074
Type: Tautomer
Formula: C20H17N3S
SMILES:   s1cccc1C1n2c(nc3c2cccc3)-c2c(N1CC)cccc2
InChI:   InChI=1/C20H17N3S/c1-2-22-16-10-5-3-8-14(16)19-21-15-9-4-6-11-17(15)23(19)20(22)18-12-7-13-24-18/h3-13,20H,2H2,1H3/t20-/m0/s1

Download   format file 
Drug Similarity  |  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)=149.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -6.24301  SlogP: 5.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117709  Sterimol/B1: 2.50603  Sterimol/B2: 3.57059  Sterimol/B3: 5.35738
  Sterimol/B4: 8.06176  Sterimol/L: 13.5726 
 
 Surface and Volume Properties
  Accessible surface: 532.854  Positive charged surface: 297.16  Negative charged surface: 235.695  Volume: 315.5
  Hydrophobic surface: 489.447  Hydrophilic surface: 43.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00855073
CHEMDIV-ZINC00543286