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


PUBCHEM-ZINC03620871

 MMsINC code: MMs03024211
Type: Neutral
Formula: C8H17NO3S2
SMILES:   S(S(O)(=O)=O)CCNC1CCCCC1
InChI:   InChI=1/C8H17NO3S2/c10-14(11,12)13-7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)

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)=-9.01276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.36 g/mol  logS: -1.95297  SlogP: 0.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809635  Sterimol/B1: 2.72547  Sterimol/B2: 3.28001  Sterimol/B3: 3.34924
  Sterimol/B4: 4.95367  Sterimol/L: 13.1716 
 
 Surface and Volume Properties
  Accessible surface: 433.776  Positive charged surface: 273.837  Negative charged surface: 159.939  Volume: 207.5
  Hydrophobic surface: 265.76  Hydrophilic surface: 168.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.