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


NCID-ZINC05217405

 MMsINC code: MMs02449806
Type: Neutral
Formula: C9H19NO2S
SMILES:   S(=O)(=O)(N1CCCCCC1)CCC
InChI:   InChI=1/C9H19NO2S/c1-2-9-13(11,12)10-7-5-3-4-6-8-10/h2-9H2,1H3

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)=15.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -0.95948  SlogP: 1.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103748  Sterimol/B1: 2.95351  Sterimol/B2: 3.84818  Sterimol/B3: 3.87545
  Sterimol/B4: 4.00841  Sterimol/L: 13.0021 
 
 Surface and Volume Properties
  Accessible surface: 402.789  Positive charged surface: 292.372  Negative charged surface: 110.417  Volume: 201.5
  Hydrophobic surface: 334.461  Hydrophilic surface: 68.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.