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


PUBCHEM-ZINC00581089

 MMsINC code: MMs02709592
Type: Neutral
Formula: C14H12ClNO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C14H12ClNO4S/c1-9-3-2-4-11(7-9)16-21(19,20)13-8-10(14(17)18)5-6-12(13)15/h2-8,16H,1H3,(H,17,18)

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)=43.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -4.22433  SlogP: 3.14742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105852  Sterimol/B1: 3.64755  Sterimol/B2: 3.77812  Sterimol/B3: 4.31827
  Sterimol/B4: 6.08616  Sterimol/L: 13.6963 
 
 Surface and Volume Properties
  Accessible surface: 502.931  Positive charged surface: 230.017  Negative charged surface: 272.914  Volume: 268.125
  Hydrophobic surface: 329.377  Hydrophilic surface: 173.554
 
 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


MMs02709593
PUBCHEM-ZINC00581089