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ASINEX-ZINC00872968

 MMsINC code: MMs00202589
Type: Neutral
Formula: C16H9ClF3NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C16H9ClF3NOS/c17-13-11-6-1-2-7-12(11)23-14(13)15(22)21-10-5-3-4-9(8-10)16(18,19)20/h1-8H,(H,21,22)

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Potential Energy
Epot(MMFF94)=76.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.767 g/mol  logS: -6.79906  SlogP: 6.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159127  Sterimol/B1: 2.98409  Sterimol/B2: 3.03017  Sterimol/B3: 4.42283
  Sterimol/B4: 4.44636  Sterimol/L: 16.9231 
 
 Surface and Volume Properties
  Accessible surface: 535.009  Positive charged surface: 184.938  Negative charged surface: 344.535  Volume: 281.75
  Hydrophobic surface: 399.702  Hydrophilic surface: 135.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.