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IBS-ZINC00523759

 MMsINC code: MMs01745877
Type: Neutral
Formula: C16H14FN3S2
SMILES:   s1cccc1-c1nnc(SCc2cc(F)ccc2)n1CC=C
InChI:   InChI=1/C16H14FN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2

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Potential Energy
Epot(MMFF94)=50.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.439 g/mol  logS: -6.36785  SlogP: 5.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493779  Sterimol/B1: 2.26061  Sterimol/B2: 3.50986  Sterimol/B3: 3.79478
  Sterimol/B4: 7.72183  Sterimol/L: 17.7312 
 
 Surface and Volume Properties
  Accessible surface: 563.914  Positive charged surface: 278.951  Negative charged surface: 284.963  Volume: 300.375
  Hydrophobic surface: 447.271  Hydrophilic surface: 116.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.