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


PUBCHEM-ZINC00276843

 MMsINC code: MMs02649015
Type: Neutral
Formula: C16H20N2OS
SMILES:   s1cccc1CN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C16H20N2OS/c1-19-15-5-2-4-14(12-15)18-9-7-17(8-10-18)13-16-6-3-11-20-16/h2-6,11-12H,7-10,13H2,1H3

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)=135.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -2.98397  SlogP: 3.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056956  Sterimol/B1: 2.61046  Sterimol/B2: 3.10083  Sterimol/B3: 3.98911
  Sterimol/B4: 6.3735  Sterimol/L: 16.0624 
 
 Surface and Volume Properties
  Accessible surface: 538.053  Positive charged surface: 364.543  Negative charged surface: 173.511  Volume: 286.625
  Hydrophobic surface: 507.092  Hydrophilic surface: 30.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02649016
PUBCHEM-ZINC00276843