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


PUBCHEM-ZINC03645946

 MMsINC code: MMs03032790
Type: Neutral
Formula: C9H16NOS+
SMILES:   S(C(=O)C)CC#CC[N+](C)(C)C
InChI:   InChI=1/C9H16NOS/c1-9(11)12-8-6-5-7-10(2,3)4/h7-8H2,1-4H3/q+1

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)=19.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -1.67284  SlogP: 0.975708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063189  Sterimol/B1: 2.76947  Sterimol/B2: 3.57386  Sterimol/B3: 3.57439
  Sterimol/B4: 3.62365  Sterimol/L: 14.6396 
 
 Surface and Volume Properties
  Accessible surface: 428.783  Positive charged surface: 321.44  Negative charged surface: 107.343  Volume: 197
  Hydrophobic surface: 270.435  Hydrophilic surface: 158.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.