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


ASINEX-ZINC02379770

 MMsINC code: MMs00270533
Type: Ionized
Formula: C11H14NO4S-
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CCC(=O)[O-])C
InChI:   InChI=1/C11H15NO4S/c1-17(15,16)12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)/p-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)=3.71194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -1.38069  SlogP: -0.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185803  Sterimol/B1: 2.21799  Sterimol/B2: 2.65483  Sterimol/B3: 5.20178
  Sterimol/B4: 6.09366  Sterimol/L: 13.4333 
 
 Surface and Volume Properties
  Accessible surface: 444.349  Positive charged surface: 221.097  Negative charged surface: 223.252  Volume: 227.625
  Hydrophobic surface: 280.368  Hydrophilic surface: 163.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00270532
ASINEX-ZINC02379770