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IFLAB-ZINC04176325

 MMsINC code: MMs02026209
Type: Neutral
Formula: C17H9F2N3OS2
SMILES:   s1c2c(nc1-c1nc(sc1)NC(=O)c1c(F)cccc1F)cccc2
InChI:   InChI=1/C17H9F2N3OS2/c18-9-4-3-5-10(19)14(9)15(23)22-17-21-12(8-24-17)16-20-11-6-1-2-7-13(11)25-16/h1-8H,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=67.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.407 g/mol  logS: -6.75577  SlogP: 4.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304369  Sterimol/B1: 2.45185  Sterimol/B2: 3.87876  Sterimol/B3: 3.87941
  Sterimol/B4: 6.91522  Sterimol/L: 19.0732 
 
 Surface and Volume Properties
  Accessible surface: 583.708  Positive charged surface: 251.888  Negative charged surface: 331.82  Volume: 303.75
  Hydrophobic surface: 479.838  Hydrophilic surface: 103.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.