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IFLAB-ZINC00251218

 MMsINC code: MMs01977911
Type: Neutral
Formula: C16H13F2N3OS
SMILES:   s1c2c(nc1NNC(=O)c1c(F)cccc1F)cc(cc2C)C
InChI:   InChI=1/C16H13F2N3OS/c1-8-6-9(2)14-12(7-8)19-16(23-14)21-20-15(22)13-10(17)4-3-5-11(13)18/h3-7H,1-2H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=63.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.362 g/mol  logS: -5.56336  SlogP: 3.94824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414315  Sterimol/B1: 2.18786  Sterimol/B2: 3.87758  Sterimol/B3: 3.8802
  Sterimol/B4: 7.50927  Sterimol/L: 16.3577 
 
 Surface and Volume Properties
  Accessible surface: 567.39  Positive charged surface: 282.062  Negative charged surface: 285.328  Volume: 288.375
  Hydrophobic surface: 472.24  Hydrophilic surface: 95.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.