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PUBCHEM-ZINC06710428

 MMsINC code: MMs03845761
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)CC)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C18H16FN3O2S/c1-2-12-6-5-7-13(10-12)20-16(23)11-25-18-22-21-17(24-18)14-8-3-4-9-15(14)19/h3-10H,2,11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=72.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -8.2556  SlogP: 4.16887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00918812  Sterimol/B1: 2.21131  Sterimol/B2: 2.32788  Sterimol/B3: 3.4114
  Sterimol/B4: 6.13151  Sterimol/L: 21.8002 
 
 Surface and Volume Properties
  Accessible surface: 627.6  Positive charged surface: 339.876  Negative charged surface: 287.724  Volume: 323.125
  Hydrophobic surface: 456.974  Hydrophilic surface: 170.626
 
 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.