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PUBCHEM-ZINC02999291

 MMsINC code: MMs02977821
Type: Neutral
Formula: C14H12Cl2O3S
SMILES:   Clc1ccc(Cl)cc1S(Oc1ccc(cc1C)C)(=O)=O
InChI:   InChI=1/C14H12Cl2O3S/c1-9-3-6-13(10(2)7-9)19-20(17,18)14-8-11(15)4-5-12(14)16/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.219 g/mol  logS: -5.58518  SlogP: 4.37794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090227  Sterimol/B1: 2.28007  Sterimol/B2: 3.35462  Sterimol/B3: 4.12244
  Sterimol/B4: 7.22201  Sterimol/L: 13.9407 
 
 Surface and Volume Properties
  Accessible surface: 485.257  Positive charged surface: 208.298  Negative charged surface: 276.959  Volume: 269.25
  Hydrophobic surface: 427.126  Hydrophilic surface: 58.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.