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ASINEX-ZINC06679235

 MMsINC code: MMs00443334
Type: Neutral
Formula: C18H16FN3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1sccc1)C)-c1ccc(F)cc1
InChI:   InChI=1/C18H16FN3OS2/c1-10-15-16(14-4-3-9-24-14)25-11(2)18(23)20-17(15)22(21-10)13-7-5-12(19)6-8-13/h3-9,11,16H,1-2H3,(H,20,23)/t11-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=154.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.476 g/mol  logS: -5.67657  SlogP: 4.64002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935995  Sterimol/B1: 2.52496  Sterimol/B2: 2.65569  Sterimol/B3: 4.63146
  Sterimol/B4: 8.03167  Sterimol/L: 15.7447 
 
 Surface and Volume Properties
  Accessible surface: 561.36  Positive charged surface: 261.174  Negative charged surface: 300.185  Volume: 323.875
  Hydrophobic surface: 457.272  Hydrophilic surface: 104.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.