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


CHEMDIV-ZINC04884319

 MMsINC code: MMs00960815
Type: Neutral
Formula: C12H12N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1c(noc1C)C
InChI:   InChI=1/C12H12N2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-4-9(6-10)12(15)16/h3-6,14H,1-2H3,(H,15,16)

Download   format file 
Drug Similarity  |  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)=48.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.303 g/mol  logS: -2.28925  SlogP: 1.79044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212418  Sterimol/B1: 2.84011  Sterimol/B2: 3.93247  Sterimol/B3: 4.17594
  Sterimol/B4: 6.22461  Sterimol/L: 12.9049 
 
 Surface and Volume Properties
  Accessible surface: 456.076  Positive charged surface: 229.27  Negative charged surface: 226.806  Volume: 244.25
  Hydrophobic surface: 263.577  Hydrophilic surface: 192.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00960816
CHEMDIV-ZINC04884319