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APOLLO-ZINC00161201

 MMsINC code: MMs00046103
Type: Neutral
Formula: C11H8F3NOS
SMILES:   S(Cc1occc1)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C11H8F3NOS/c12-11(13,14)8-3-4-10(15-6-8)17-7-9-2-1-5-16-9/h1-6H,7H2

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Potential Energy
Epot(MMFF94)=32.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.251 g/mol  logS: -4.03542  SlogP: 4.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417344  Sterimol/B1: 2.99644  Sterimol/B2: 3.50322  Sterimol/B3: 3.60712
  Sterimol/B4: 4.11763  Sterimol/L: 14.8606 
 
 Surface and Volume Properties
  Accessible surface: 444.946  Positive charged surface: 184.738  Negative charged surface: 260.208  Volume: 207.875
  Hydrophobic surface: 281.016  Hydrophilic surface: 163.93
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.