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


PUBCHEM-ZINC03756696

 MMsINC code: MMs03071352
Type: Neutral
Formula: C17H12ClNO2S
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(SC)cc1
InChI:   InChI=1/C17H12ClNO2S/c1-22-11-7-5-10(6-8-11)15-9-13(17(20)21)12-3-2-4-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)

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)=86.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.807 g/mol  logS: -6.09369  SlogP: 4.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321336  Sterimol/B1: 2.37202  Sterimol/B2: 2.37813  Sterimol/B3: 5.55513
  Sterimol/B4: 6.28469  Sterimol/L: 16.6689 
 
 Surface and Volume Properties
  Accessible surface: 534.293  Positive charged surface: 235.491  Negative charged surface: 287.13  Volume: 288.5
  Hydrophobic surface: 384.826  Hydrophilic surface: 149.467
 
 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


MMs03071353
PUBCHEM-ZINC03756696