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


NCID-ZINC01707397

 MMsINC code: MMs02335629
Type: Ionized
Formula: C13H22NO4S-
SMILES:   S1C(C)(C)C(NC1(CC(OC(C)(C)C)=O)C)C(=O)[O-]
InChI:   InChI=1/C13H23NO4S/c1-11(2,3)18-8(15)7-13(6)14-9(10(16)17)12(4,5)19-13/h9,14H,7H2,1-6H3,(H,16,17)/p-1/t9-,13+/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)=52.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.388 g/mol  logS: -3.0638  SlogP: 0.6679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168486  Sterimol/B1: 2.41486  Sterimol/B2: 3.89532  Sterimol/B3: 5.39313
  Sterimol/B4: 5.78782  Sterimol/L: 13.6974 
 
 Surface and Volume Properties
  Accessible surface: 498.481  Positive charged surface: 316.114  Negative charged surface: 182.367  Volume: 278.625
  Hydrophobic surface: 287.266  Hydrophilic surface: 211.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02335628
NCID-ZINC01707397