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PUBCHEM-ZINC05286222

 MMsINC code: MMs03233554
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/h1-4,13H/b7-4+

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Potential Energy
Epot(MMFF94)=85.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.551 g/mol  logS: -4.08412  SlogP: 4.1628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277394  Sterimol/B1: 3.29245  Sterimol/B2: 3.50463  Sterimol/B3: 3.51925
  Sterimol/B4: 4.20542  Sterimol/L: 12.7741 
 
 Surface and Volume Properties
  Accessible surface: 399.669  Positive charged surface: 95.0467  Negative charged surface: 304.622  Volume: 197.875
  Hydrophobic surface: 199.053  Hydrophilic surface: 200.616
 
 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