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


ALFAAESAR-ZINC04802634

 MMsINC code: MMs00025012
Type: Neutral
Formula: C5H10OS
SMILES:   SC(C(=O)C)CC
InChI:   InChI=1/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3/t5-/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)=24.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -1.44669  SlogP: 1.2838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179614  Sterimol/B1: 2.66636  Sterimol/B2: 3.53004  Sterimol/B3: 3.57168
  Sterimol/B4: 3.77933  Sterimol/L: 9.22493 
 
 Surface and Volume Properties
  Accessible surface: 292.906  Positive charged surface: 165.308  Negative charged surface: 127.598  Volume: 121
  Hydrophobic surface: 182.435  Hydrophilic surface: 110.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.