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


NCID-ZINC01757453

 MMsINC code: MMs02365418
Type: Neutral
Formula: C8H17NO3S
SMILES:   S(O)(=O)(=O)CCCN1CCCCC1
InChI:   InChI=1/C8H17NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-8H2,(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)=-3.23305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.4649  SlogP: 0.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696152  Sterimol/B1: 2.93836  Sterimol/B2: 3.40057  Sterimol/B3: 3.61312
  Sterimol/B4: 4.32672  Sterimol/L: 13.5989 
 
 Surface and Volume Properties
  Accessible surface: 412.401  Positive charged surface: 288.108  Negative charged surface: 124.294  Volume: 191.75
  Hydrophobic surface: 288.681  Hydrophilic surface: 123.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.