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ASINEX-ZINC04968545

MMsINC code: MMs00417522

Type: Neutral
Formula: C17H16FN3O2S
SMILES:   s1c2c(nc1N(CCOC)C(=O)Nc1ccc(F)cc1)cccc2
InChI:   InChI=1/C17H16FN3O2S/c1-23-11-10-21(16(22)19-13-8-6-12(18)7-9-13)17-20-14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=66.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -4.87053  SlogP: 4.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910854  Sterimol/B1: 2.15814  Sterimol/B2: 2.51449  Sterimol/B3: 5.32864
  Sterimol/B4: 8.17537  Sterimol/L: 16.2686 
 
 Surface and Volume Properties
  Accessible surface: 583.721  Positive charged surface: 357.782  Negative charged surface: 225.939  Volume: 312.5
  Hydrophobic surface: 536.733  Hydrophilic surface: 46.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.