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CHEMBLOCK-ZINC04575422

 MMsINC code: MMs00557821
Type: Neutral
Formula: C18H17FN2O2S
SMILES:   S1CCN=C1N(CC(=O)c1ccc(F)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H17FN2O2S/c1-23-16-8-6-15(7-9-16)21(18-20-10-11-24-18)12-17(22)13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=87.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.41 g/mol  logS: -5.21704  SlogP: 3.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139107  Sterimol/B1: 2.17249  Sterimol/B2: 3.18642  Sterimol/B3: 4.86832
  Sterimol/B4: 9.89599  Sterimol/L: 15.9626 
 
 Surface and Volume Properties
  Accessible surface: 600.142  Positive charged surface: 377.827  Negative charged surface: 222.315  Volume: 317.5
  Hydrophobic surface: 525.13  Hydrophilic surface: 75.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.