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APOLLO-ZINC02577700

MMsINC code: MMs00055230

Type: Neutral
Formula: C11H10F3NO2S
SMILES:   s1cccc1C(=O)\C(=C\N(C)C)\C(=O)C(F)(F)F
InChI:   InChI=1/C11H10F3NO2S/c1-15(2)6-7(10(17)11(12,13)14)9(16)8-4-3-5-18-8/h3-6H,1-2H3/b7-6-

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Potential Energy
Epot(MMFF94)=94.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.266 g/mol  logS: -3.09085  SlogP: 2.9276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105488  Sterimol/B1: 2.14553  Sterimol/B2: 4.20694  Sterimol/B3: 4.62749
  Sterimol/B4: 4.91743  Sterimol/L: 13.2135 
 
 Surface and Volume Properties
  Accessible surface: 427.783  Positive charged surface: 220.445  Negative charged surface: 207.338  Volume: 224.75
  Hydrophobic surface: 301.427  Hydrophilic surface: 126.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.