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


PUBCHEM-ZINC02583076

 MMsINC code: MMs02904372
Type: Ionized
Formula: C11H18NO4S-
SMILES:   S1CN(C(OC(C)(C)C)=O)C(C(=O)[O-])C1(C)C
InChI:   InChI=1/C11H19NO4S/c1-10(2,3)16-9(15)12-6-17-11(4,5)7(12)8(13)14/h7H,6H2,1-5H3,(H,13,14)/p-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)=31.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -2.4725  SlogP: 0.8249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138364  Sterimol/B1: 3.77523  Sterimol/B2: 3.91537  Sterimol/B3: 4.10893
  Sterimol/B4: 4.20847  Sterimol/L: 13.0174 
 
 Surface and Volume Properties
  Accessible surface: 463.141  Positive charged surface: 279.265  Negative charged surface: 183.875  Volume: 243.25
  Hydrophobic surface: 260.558  Hydrophilic surface: 202.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02904371
PUBCHEM-ZINC02583076