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


PUBCHEM-ZINC06592191

 MMsINC code: MMs03810987
Type: Neutral
Formula: C8H17NO2S2
SMILES:   S(SCCCCC)CC(N)C(O)=O
InChI:   InChI=1/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/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)=17.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.361 g/mol  logS: -2.93284  SlogP: 1.9699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606085  Sterimol/B1: 2.53137  Sterimol/B2: 3.72022  Sterimol/B3: 4.14577
  Sterimol/B4: 4.51875  Sterimol/L: 14.9938 
 
 Surface and Volume Properties
  Accessible surface: 452.024  Positive charged surface: 293.862  Negative charged surface: 158.162  Volume: 213.875
  Hydrophobic surface: 222.473  Hydrophilic surface: 229.551
 
 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.