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MAYBRIDGE-ZINC03045950

 MMsINC code: MMs02159940
Type: Neutral
Formula: C21H20FNS
SMILES:   S(C(CC)c1ccc(cc1)-c1ccccc1F)c1ccccc1N
InChI:   InChI=1/C21H20FNS/c1-2-20(24-21-10-6-5-9-19(21)23)16-13-11-15(12-14-16)17-7-3-4-8-18(17)22/h3-14,20H,2,23H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=102.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.462 g/mol  logS: -7.1454  SlogP: 6.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142641  Sterimol/B1: 2.54245  Sterimol/B2: 3.72327  Sterimol/B3: 4.31899
  Sterimol/B4: 9.43046  Sterimol/L: 14.7738 
 
 Surface and Volume Properties
  Accessible surface: 592.826  Positive charged surface: 346.943  Negative charged surface: 241.266  Volume: 334.625
  Hydrophobic surface: 504.749  Hydrophilic surface: 88.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.