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IFLAB-ZINC02456848

MMsINC code: MMs01989995

Type: Neutral
Formula: C16H12FN3O2S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)C2)-c1ccc(F)cc1
InChI:   InChI=1/C16H12FN3O2S2/c17-10-3-5-11(6-4-10)20-15(12-8-24(22)9-13(12)19-20)18-16(21)14-2-1-7-23-14/h1-7H,8-9H2,(H,18,21)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=114.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.421 g/mol  logS: -4.43122  SlogP: 3.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753449  Sterimol/B1: 2.60363  Sterimol/B2: 4.07133  Sterimol/B3: 5.42188
  Sterimol/B4: 7.92294  Sterimol/L: 13.5476 
 
 Surface and Volume Properties
  Accessible surface: 551.82  Positive charged surface: 277.361  Negative charged surface: 274.459  Volume: 298.375
  Hydrophobic surface: 463.982  Hydrophilic surface: 87.838
 
 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.