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PUBCHEM-ZINC05286222

 MMsINC code: MMs03233553
Type: Tautomer
Formula: C8H5Cl3O2S
SMILES:   ClC(Cl)(Cl)C(=O)\C=C(\O)/c1sccc1
InChI:   InChI=1/C8H5Cl3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.551 g/mol  logS: -4.08412  SlogP: 4.0062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107605  Sterimol/B1: 3.08966  Sterimol/B2: 3.9726  Sterimol/B3: 4.50357
  Sterimol/B4: 4.90722  Sterimol/L: 11.3995 
 
 Surface and Volume Properties
  Accessible surface: 412.669  Positive charged surface: 110.675  Negative charged surface: 301.995  Volume: 200
  Hydrophobic surface: 181.838  Hydrophilic surface: 230.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03233550
PUBCHEM-ZINC05286222