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


PUBCHEM-ZINC05601295

 MMsINC code: MMs03320699
Type: Ionized
Formula: C17H22NO3S+
SMILES:   s1cccc1C(O)(C#CC(C)=C)C(OC1CC[NH+](CC1)C)=O
InChI:   InChI=1/C17H21NO3S/c1-13(2)6-9-17(20,15-5-4-12-22-15)16(19)21-14-7-10-18(3)11-8-14/h4-5,12,14,20H,1,7-8,10-11H2,2-3H3/p+1/t17-/m1/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)=40.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -4.17839  SlogP: 1.04701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649263  Sterimol/B1: 2.00344  Sterimol/B2: 3.34338  Sterimol/B3: 4.1202
  Sterimol/B4: 9.54272  Sterimol/L: 16.9461 
 
 Surface and Volume Properties
  Accessible surface: 605.36  Positive charged surface: 401.801  Negative charged surface: 203.559  Volume: 321
  Hydrophobic surface: 460.797  Hydrophilic surface: 144.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs03320698
PUBCHEM-ZINC05601295