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IFLAB-ZINC04393333

 MMsINC code: MMs02051771
Type: Neutral
Formula: C18H11F3N2O2S2
SMILES:   s1c2c(nc1SC1CC(=O)N(C1=O)c1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C18H11F3N2O2S2/c19-18(20,21)10-4-3-5-11(8-10)23-15(24)9-14(16(23)25)27-17-22-12-6-1-2-7-13(12)26-17/h1-8,14H,9H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=93.8736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.424 g/mol  logS: -7.05819  SlogP: 5.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106873  Sterimol/B1: 2.93025  Sterimol/B2: 3.6042  Sterimol/B3: 4.83917
  Sterimol/B4: 6.88584  Sterimol/L: 16.2795 
 
 Surface and Volume Properties
  Accessible surface: 593.588  Positive charged surface: 238.843  Negative charged surface: 354.745  Volume: 324.625
  Hydrophobic surface: 365.825  Hydrophilic surface: 227.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.