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


PUBCHEM-ZINC06020913

 MMsINC code: MMs03496085
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CC(C(O)=O)C)CCN
InChI:   InChI=1/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)/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)=8.57463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -0.35331  SlogP: 0.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461745  Sterimol/B1: 2.15568  Sterimol/B2: 2.5655  Sterimol/B3: 3.24825
  Sterimol/B4: 5.06582  Sterimol/L: 13.1508 
 
 Surface and Volume Properties
  Accessible surface: 375.752  Positive charged surface: 271.192  Negative charged surface: 104.56  Volume: 157
  Hydrophobic surface: 172.196  Hydrophilic surface: 203.556
 
 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.