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


PUBCHEM-ZINC06570791

MMsINC code: MMs03803328

Type: Neutral
Formula: C9H13NOS
SMILES:   S(CCOC)c1ccccc1N
InChI:   InChI=1/C9H13NOS/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5H,6-7,10H2,1H3

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)=48.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -2.2698  SlogP: 2.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170774  Sterimol/B1: 2.37396  Sterimol/B2: 2.37841  Sterimol/B3: 4.25858
  Sterimol/B4: 4.42298  Sterimol/L: 13.4917 
 
 Surface and Volume Properties
  Accessible surface: 399.617  Positive charged surface: 285.016  Negative charged surface: 114.601  Volume: 184
  Hydrophobic surface: 309.286  Hydrophilic surface: 90.331
 
 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.