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


CHEMBRIDGE-ZINC00281151

 MMsINC code: MMs00600723
Type: Neutral
Formula: C8H15NOS
SMILES:   S1CCN(CC1)C(=O)CCC
InChI:   InChI=1/C8H15NOS/c1-2-3-8(10)9-4-6-11-7-5-9/h2-7H2,1H3

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)=22.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -1.52219  SlogP: 1.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099718  Sterimol/B1: 2.8741  Sterimol/B2: 3.33533  Sterimol/B3: 3.96339
  Sterimol/B4: 4.06583  Sterimol/L: 12.0642 
 
 Surface and Volume Properties
  Accessible surface: 370.675  Positive charged surface: 277.805  Negative charged surface: 92.8699  Volume: 176.75
  Hydrophobic surface: 276.797  Hydrophilic surface: 93.878
 
 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.