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


PUBCHEM-ZINC05419897

 MMsINC code: MMs03263524
Type: Neutral
Formula: C7H15NO2S
SMILES:   SCC(N)C(OC(C)(C)C)=O
InChI:   InChI=1/C7H15NO2S/c1-7(2,3)10-6(9)5(8)4-11/h5,11H,4,8H2,1-3H3/t5-/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)=53.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.66016  SlogP: 0.5852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146658  Sterimol/B1: 2.34961  Sterimol/B2: 3.12574  Sterimol/B3: 3.69828
  Sterimol/B4: 4.90028  Sterimol/L: 11.7306 
 
 Surface and Volume Properties
  Accessible surface: 386.799  Positive charged surface: 252.221  Negative charged surface: 134.578  Volume: 175.25
  Hydrophobic surface: 212.999  Hydrophilic surface: 173.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.