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


NCID-ZINC05052417

 MMsINC code: MMs02433911
Type: Neutral
Formula: C8H18NO2S+
SMILES:   S1(=O)(=O)CC([N+](C)(C)C)C1(C)C
InChI:   InChI=1/C8H18NO2S/c1-8(2)7(9(3,4)5)6-12(8,10)11/h7H,6H2,1-5H3/q+1/t7-/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)=141.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.303 g/mol  logS: -0.27248  SlogP: 0.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468516  Sterimol/B1: 2.26048  Sterimol/B2: 2.77515  Sterimol/B3: 4.20907
  Sterimol/B4: 5.49705  Sterimol/L: 9.56904 
 
 Surface and Volume Properties
  Accessible surface: 350.629  Positive charged surface: 221.399  Negative charged surface: 97.6376  Volume: 181.375
  Hydrophobic surface: 201.267  Hydrophilic surface: 149.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.