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APOLLO-ZINC00108538

 MMsINC code: MMs00042815
Type: Neutral
Formula: C13H10F3NO2S
SMILES:   s1c(C(F)(F)F)c(-c2ccccc2)c(N)c1C(OC)=O
InChI:   InChI=1/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3

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Potential Energy
Epot(MMFF94)=58.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.288 g/mol  logS: -4.93001  SlogP: 4.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687176  Sterimol/B1: 3.28141  Sterimol/B2: 3.35416  Sterimol/B3: 3.53205
  Sterimol/B4: 5.4976  Sterimol/L: 14.7212 
 
 Surface and Volume Properties
  Accessible surface: 472.612  Positive charged surface: 243.66  Negative charged surface: 228.952  Volume: 240.875
  Hydrophobic surface: 312.307  Hydrophilic surface: 160.305
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.