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PUBCHEM-ZINC02531710

MMsINC code: MMs02895284

Type: Neutral
Formula: C15H11Cl2FOS
SMILES:   Clc1cc(ccc1Cl)C(=O)CCSc1ccc(F)cc1
InChI:   InChI=1/C15H11Cl2FOS/c16-13-6-1-10(9-14(13)17)15(19)7-8-20-12-4-2-11(18)3-5-12/h1-6,9H,7-8H2

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Potential Energy
Epot(MMFF94)=52.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.222 g/mol  logS: -6.15101  SlogP: 5.4976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00554166  Sterimol/B1: 2.37397  Sterimol/B2: 2.37674  Sterimol/B3: 4.06913
  Sterimol/B4: 4.70839  Sterimol/L: 18.2447 
 
 Surface and Volume Properties
  Accessible surface: 536.117  Positive charged surface: 207.181  Negative charged surface: 328.936  Volume: 279.75
  Hydrophobic surface: 470.733  Hydrophilic surface: 65.384
 
 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.