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


PUBCHEM-ZINC05933577

 MMsINC code: MMs03451479
Type: Ionized
Formula: C16H10NO3S-
SMILES:   s1cc(cc1)\C=C\c1nc2c(ccc(C(=O)[O-])c2O)cc1
InChI:   InChI=1/C16H11NO3S/c18-15-13(16(19)20)6-3-11-2-5-12(17-14(11)15)4-1-10-7-8-21-9-10/h1-9,18H,(H,19,20)/p-1/b4-1+

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)=39.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.89527  SlogP: 2.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14651e-07  Sterimol/B1: 2.18482  Sterimol/B2: 2.18518  Sterimol/B3: 2.46244
  Sterimol/B4: 7.65536  Sterimol/L: 16.4355 
 
 Surface and Volume Properties
  Accessible surface: 500.148  Positive charged surface: 201.946  Negative charged surface: 293.285  Volume: 264
  Hydrophobic surface: 371.478  Hydrophilic surface: 128.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03451478
PUBCHEM-ZINC05933577