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


ALFAAESAR-ZINC02560587

 MMsINC code: MMs00023766
Type: Neutral
Formula: C5H12S
SMILES:   S(C(CC)C)C
InChI:   InChI=1/C5H12S/c1-4-5(2)6-3/h5H,4H2,1-3H3/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)=9.69998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.43861  SlogP: 2.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130841  Sterimol/B1: 2.28289  Sterimol/B2: 2.66827  Sterimol/B3: 3.07129
  Sterimol/B4: 4.83837  Sterimol/L: 9.30285 
 
 Surface and Volume Properties
  Accessible surface: 293.189  Positive charged surface: 192.884  Negative charged surface: 100.306  Volume: 123.125
  Hydrophobic surface: 222.916  Hydrophilic surface: 70.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.