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


PUBCHEM-ZINC00415194

 MMsINC code: MMs02679161
Type: Neutral
Formula: C16H12N2O3S
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1ncccc1C(O)=O
InChI:   InChI=1/C16H12N2O3S/c19-14(12-8-18-13-6-2-1-4-10(12)13)9-22-15-11(16(20)21)5-3-7-17-15/h1-8,18H,9H2,(H,20,21)

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)=71.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -3.81795  SlogP: 3.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245335  Sterimol/B1: 2.37415  Sterimol/B2: 2.37597  Sterimol/B3: 3.09365
  Sterimol/B4: 6.40034  Sterimol/L: 16.8393 
 
 Surface and Volume Properties
  Accessible surface: 533.265  Positive charged surface: 304.411  Negative charged surface: 223.011  Volume: 278.25
  Hydrophobic surface: 340.797  Hydrophilic surface: 192.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02679162
PUBCHEM-ZINC00415194