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


PUBCHEM-ZINC01122821

 MMsINC code: MMs02774710
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1cc(nc1Nc1ccc(cc1)CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H16N2OS/c1-2-12-3-7-14(8-4-12)18-17-19-16(11-21-17)13-5-9-15(20)10-6-13/h3-11,20H,2H2,1H3,(H,18,19)

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)=73.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.49894  SlogP: 4.82167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198583  Sterimol/B1: 2.36414  Sterimol/B2: 3.7501  Sterimol/B3: 3.8158
  Sterimol/B4: 4.20489  Sterimol/L: 19.1077 
 
 Surface and Volume Properties
  Accessible surface: 547.181  Positive charged surface: 316.986  Negative charged surface: 230.195  Volume: 288
  Hydrophobic surface: 432.931  Hydrophilic surface: 114.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.