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PUBCHEM-ZINC05778715

 MMsINC code: MMs03383177
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S(CC(=O)NCc1ccc(F)cc1)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H18FN3O2S/c1-12-3-6-15(9-13(12)2)18-22-23-19(25-18)26-11-17(24)21-10-14-4-7-16(20)8-5-14/h3-9H,10-11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=66.4026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -8.15834  SlogP: 4.16744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177213  Sterimol/B1: 3.6163  Sterimol/B2: 3.6231  Sterimol/B3: 4.23627
  Sterimol/B4: 4.68387  Sterimol/L: 21.7849 
 
 Surface and Volume Properties
  Accessible surface: 662.438  Positive charged surface: 350.757  Negative charged surface: 311.681  Volume: 342.625
  Hydrophobic surface: 501.9  Hydrophilic surface: 160.538
 
 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.