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


PUBCHEM-ZINC06225602

 MMsINC code: MMs03620620
Type: Neutral
Formula: C9H13NO2S
SMILES:   s1c(ccc1CC)CC(N)C(O)=O
InChI:   InChI=1/C9H13NO2S/c1-2-6-3-4-7(13-6)5-8(10)9(11)12/h3-4,8H,2,5,10H2,1H3,(H,11,12)/t8-/m0/s1

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)=33.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.42894  SlogP: 1.26484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609604  Sterimol/B1: 2.6518  Sterimol/B2: 2.83563  Sterimol/B3: 3.42304
  Sterimol/B4: 4.2185  Sterimol/L: 13.5261 
 
 Surface and Volume Properties
  Accessible surface: 404.726  Positive charged surface: 253.845  Negative charged surface: 150.881  Volume: 187.75
  Hydrophobic surface: 241.244  Hydrophilic surface: 163.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.