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


CHEMDIV-ZINC00180111

 MMsINC code: MMs00836113
Type: Ionized
Formula: C11H10NO5S-
SMILES:   S1(=O)(=O)N(C)C(C(=O)[O-])=C(OC)c2c1cccc2
InChI:   InChI=1/C11H11NO5S/c1-12-9(11(13)14)10(17-2)7-5-3-4-6-8(7)18(12,15)16/h3-6H,1-2H3,(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)=63.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -2.33491  SlogP: -0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127888  Sterimol/B1: 3.2414  Sterimol/B2: 3.31643  Sterimol/B3: 4.20944
  Sterimol/B4: 7.32448  Sterimol/L: 11.0714 
 
 Surface and Volume Properties
  Accessible surface: 420.522  Positive charged surface: 221.981  Negative charged surface: 198.54  Volume: 221.25
  Hydrophobic surface: 282.226  Hydrophilic surface: 138.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00836112
CHEMDIV-ZINC00180111