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PUBCHEM-ZINC05286222

 MMsINC code: MMs03233552
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)=57.1903 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: 0.0250522  Sterimol/B1: 3.4538  Sterimol/B2: 3.51477  Sterimol/B3: 3.5174
  Sterimol/B4: 4.63952  Sterimol/L: 12.7327 
 
 Surface and Volume Properties
  Accessible surface: 419.342  Positive charged surface: 93.1049  Negative charged surface: 326.237  Volume: 201.125
  Hydrophobic surface: 183.189  Hydrophilic surface: 236.153
 
 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