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


PUBCHEM-ZINC02008600

 MMsINC code: MMs02847800
Type: Ionized
Formula: C14H22NO2S+
SMILES:   S(CC(OC(C[NH+](C)C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO2S/c1-11-5-7-13(8-6-11)18-10-14(16)17-12(2)9-15(3)4/h5-8,12H,9-10H2,1-4H3/p+1/t12-/m0/s1

Download   format file 
Drug Similarity  |  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)=43.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.401 g/mol  logS: -3.48908  SlogP: 1.16332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794965  Sterimol/B1: 3.43687  Sterimol/B2: 4.11932  Sterimol/B3: 4.59121
  Sterimol/B4: 4.87078  Sterimol/L: 15.2659 
 
 Surface and Volume Properties
  Accessible surface: 541.719  Positive charged surface: 387.701  Negative charged surface: 154.017  Volume: 281
  Hydrophobic surface: 427.798  Hydrophilic surface: 113.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02847799
PUBCHEM-ZINC02008600