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IBS-ZINC00352150

 MMsINC code: MMs01735177
Type: Neutral
Formula: C14H12FN3S2
SMILES:   s1cccc1-c1nnc(SCc2cc(F)ccc2)n1C
InChI:   InChI=1/C14H12FN3S2/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=43.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.401 g/mol  logS: -5.87162  SlogP: 4.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448754  Sterimol/B1: 2.03113  Sterimol/B2: 3.54858  Sterimol/B3: 3.99738
  Sterimol/B4: 5.71324  Sterimol/L: 17.7222 
 
 Surface and Volume Properties
  Accessible surface: 519.153  Positive charged surface: 265.191  Negative charged surface: 253.962  Volume: 268.75
  Hydrophobic surface: 445.775  Hydrophilic surface: 73.378
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.