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


ACROSORGANICS-ZINC05019969

 MMsINC code: MMs00018651
Type: Neutral
Formula: C8H18S2
SMILES:   S(SC(CC)C)C(CC)C
InChI:   InChI=1/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/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)=6.82948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.364 g/mol  logS: -3.3986  SlogP: 3.9648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121952  Sterimol/B1: 2.4065  Sterimol/B2: 2.55118  Sterimol/B3: 4.37306
  Sterimol/B4: 5.5312  Sterimol/L: 10.7603 
 
 Surface and Volume Properties
  Accessible surface: 397.499  Positive charged surface: 259.706  Negative charged surface: 137.794  Volume: 195.625
  Hydrophobic surface: 271.394  Hydrophilic surface: 126.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.