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MAYBRIDGE-ZINC01038343

 MMsINC code: MMs02152716
Type: Neutral
Formula: C16H9ClF3NO3S
SMILES:   Clc1ccc(cc1)\C=C(\S(=O)(=O)c1ccc(OC(F)(F)F)cc1)/C#N
InChI:   InChI=1/C16H9ClF3NO3S/c17-12-3-1-11(2-4-12)9-15(10-21)25(22,23)14-7-5-13(6-8-14)24-16(18,19)20/h1-9H/b15-9+

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Potential Energy
Epot(MMFF94)=82.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.765 g/mol  logS: -6.16583  SlogP: 4.99688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111208  Sterimol/B1: 3.86839  Sterimol/B2: 4.0241  Sterimol/B3: 4.02468
  Sterimol/B4: 6.07276  Sterimol/L: 16.6005 
 
 Surface and Volume Properties
  Accessible surface: 563.152  Positive charged surface: 173.78  Negative charged surface: 389.371  Volume: 297.25
  Hydrophobic surface: 338.379  Hydrophilic surface: 224.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.