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IBS-ZINC04346276

 MMsINC code: MMs01885454
Type: Neutral
Formula: C22H24FN3OS
SMILES:   S(Cc1ccccc1F)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24FN3OS/c1-27-19-13-11-16(12-14-19)21-24-25-22(26(21)18-8-3-2-4-9-18)28-15-17-7-5-6-10-20(17)23/h5-7,10-14,18H,2-4,8-9,15H2,1H3

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Potential Energy
Epot(MMFF94)=80.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -7.77059  SlogP: 6.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640021  Sterimol/B1: 3.01213  Sterimol/B2: 3.64911  Sterimol/B3: 3.94876
  Sterimol/B4: 7.79179  Sterimol/L: 20.3505 
 
 Surface and Volume Properties
  Accessible surface: 673.651  Positive charged surface: 425.685  Negative charged surface: 247.966  Volume: 379.25
  Hydrophobic surface: 608.084  Hydrophilic surface: 65.567
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.