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


PUBCHEM-ZINC05420122

 MMsINC code: MMs03263626
Type: Neutral
Formula: C7H14O2S
SMILES:   SCC(CC(C)C)C(O)=O
InChI:   InChI=1/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/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)=13.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -2.20419  SlogP: 1.6631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244531  Sterimol/B1: 2.09858  Sterimol/B2: 4.40171  Sterimol/B3: 4.66866
  Sterimol/B4: 4.82984  Sterimol/L: 9.68529 
 
 Surface and Volume Properties
  Accessible surface: 357.393  Positive charged surface: 229.261  Negative charged surface: 128.132  Volume: 163.125
  Hydrophobic surface: 189.637  Hydrophilic surface: 167.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03263627
PUBCHEM-ZINC05420122