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


PUBCHEM-ZINC03749147

 MMsINC code: MMs03069565
Type: Neutral
Formula: C13H9ClN2O2S
SMILES:   Clc1ccc(cc1C)C=1n2cc(nc2SC=1)C(O)=O
InChI:   InChI=1/C13H9ClN2O2S/c1-7-4-8(2-3-9(7)14)11-6-19-13-15-10(12(17)18)5-16(11)13/h2-6H,1H3,(H,17,18)

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)=70.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.746 g/mol  logS: -4.18248  SlogP: 3.31281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112017  Sterimol/B1: 2.36035  Sterimol/B2: 4.24171  Sterimol/B3: 5.13691
  Sterimol/B4: 5.52921  Sterimol/L: 14.2545 
 
 Surface and Volume Properties
  Accessible surface: 485.194  Positive charged surface: 210.004  Negative charged surface: 275.19  Volume: 245.75
  Hydrophobic surface: 335.975  Hydrophilic surface: 149.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03069566
PUBCHEM-ZINC03749147