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CHEMDIV-ZINC06802754

 MMsINC code: MMs01029847
Type: Neutral
Formula: C17H16FN3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C17H16FN3O2S/c1-10-7-11(2)19-17-16(10)21(15(23)9-24-17)8-14(22)20-13-5-3-12(18)4-6-13/h3-7H,8-9H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=129.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -4.46961  SlogP: 2.91494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175063  Sterimol/B1: 2.42244  Sterimol/B2: 3.34763  Sterimol/B3: 6.31114
  Sterimol/B4: 7.28838  Sterimol/L: 15.586 
 
 Surface and Volume Properties
  Accessible surface: 568.787  Positive charged surface: 322.102  Negative charged surface: 246.685  Volume: 304.375
  Hydrophobic surface: 448.306  Hydrophilic surface: 120.481
 
 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.