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KEYORGANICS-ZINC01390432

 MMsINC code: MMs02099325
Type: Neutral
Formula: C18H13FN4O2S
SMILES:   S(=O)(=O)(C=1C=Nc2n(ncc2-c2ccc(F)cc2)C=1N)c1ccccc1
InChI:   InChI=1/C18H13FN4O2S/c19-13-8-6-12(7-9-13)15-10-22-23-17(20)16(11-21-18(15)23)26(24,25)14-4-2-1-3-5-14/h1-11H,20H2

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Potential Energy
Epot(MMFF94)=113.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.392 g/mol  logS: -5.3725  SlogP: 2.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072063  Sterimol/B1: 2.63541  Sterimol/B2: 3.08719  Sterimol/B3: 5.87436
  Sterimol/B4: 6.86318  Sterimol/L: 15.9717 
 
 Surface and Volume Properties
  Accessible surface: 571.493  Positive charged surface: 294.691  Negative charged surface: 276.802  Volume: 313.5
  Hydrophobic surface: 437.829  Hydrophilic surface: 133.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.