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


OAKWOOD-ZINC01850626

MMsINC code: MMs02543258

Type: Neutral
Formula: C5H7NOS
SMILES:   s1ccnc1OCC
InChI:   InChI=1/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3

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)=14.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -1.23384  SlogP: 1.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316414  Sterimol/B1: 2.37557  Sterimol/B2: 2.37672  Sterimol/B3: 2.78091
  Sterimol/B4: 3.65588  Sterimol/L: 10.5135 
 
 Surface and Volume Properties
  Accessible surface: 296.021  Positive charged surface: 186.301  Negative charged surface: 109.72  Volume: 120.625
  Hydrophobic surface: 233.872  Hydrophilic surface: 62.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.