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


CHEMBRIDGE-ZINC02872786

MMsINC code: MMs00730712

Type: Neutral
Formula: C14H19NOS
SMILES:   s1cc(cc1C)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C14H19NOS/c1-11-9-13(10-17-11)14(16)15-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,15,16)

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)=21.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.378 g/mol  logS: -3.4655  SlogP: 3.67682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481595  Sterimol/B1: 2.89919  Sterimol/B2: 3.32235  Sterimol/B3: 3.73927
  Sterimol/B4: 4.32299  Sterimol/L: 17.1943 
 
 Surface and Volume Properties
  Accessible surface: 507.285  Positive charged surface: 315.393  Negative charged surface: 191.893  Volume: 254.75
  Hydrophobic surface: 448.648  Hydrophilic surface: 58.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.