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


PUBCHEM-ZINC06471160

 MMsINC code: MMs03752027
Type: Neutral
Formula: C14H11NO7S
SMILES:   S(=O)(=O)(N=C1C=CC(C=C1)=C(O)O)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C14H11NO7S/c16-12-6-5-10(7-11(12)14(19)20)23(21,22)15-9-3-1-8(2-4-9)13(17)18/h1-7,16-18H,(H,19,20)

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)=62.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.308 g/mol  logS: -2.68552  SlogP: 1.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587694  Sterimol/B1: 2.49545  Sterimol/B2: 3.56774  Sterimol/B3: 3.9235
  Sterimol/B4: 6.77669  Sterimol/L: 16.9401 
 
 Surface and Volume Properties
  Accessible surface: 535.051  Positive charged surface: 277.425  Negative charged surface: 252.047  Volume: 269
  Hydrophobic surface: 252.789  Hydrophilic surface: 282.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03752028
PUBCHEM-ZINC06471160