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PUBCHEM-ZINC02531711

 MMsINC code: MMs02895285
Type: Neutral
Formula: C15H11Cl3OS
SMILES:   Clc1cc(ccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChI:   InChI=1/C15H11Cl3OS/c16-11-2-4-12(5-3-11)20-8-7-15(19)10-1-6-13(17)14(18)9-10/h1-6,9H,7-8H2

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Potential Energy
Epot(MMFF94)=53.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.677 g/mol  logS: -6.59032  SlogP: 6.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00549007  Sterimol/B1: 2.37414  Sterimol/B2: 2.37673  Sterimol/B3: 3.41405
  Sterimol/B4: 5.35619  Sterimol/L: 19.1431 
 
 Surface and Volume Properties
  Accessible surface: 553.397  Positive charged surface: 196.034  Negative charged surface: 357.363  Volume: 288.5
  Hydrophobic surface: 488.203  Hydrophilic surface: 65.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.