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ENAMINE-ZINC03294931

 MMsINC code: MMs01355326
Type: Neutral
Formula: C24H22FN3OS
SMILES:   S(CCOc1ccccc1)c1nnc(n1CCc1ccccc1)-c1ccccc1F
InChI:   InChI=1/C24H22FN3OS/c25-22-14-8-7-13-21(22)23-26-27-24(28(23)16-15-19-9-3-1-4-10-19)30-18-17-29-20-11-5-2-6-12-20/h1-14H,15-18H2

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Potential Energy
Epot(MMFF94)=84.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.524 g/mol  logS: -8.15526  SlogP: 5.76437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239259  Sterimol/B1: 2.43526  Sterimol/B2: 3.3191  Sterimol/B3: 3.55665
  Sterimol/B4: 10.2602  Sterimol/L: 19.9996 
 
 Surface and Volume Properties
  Accessible surface: 711.164  Positive charged surface: 386.307  Negative charged surface: 324.856  Volume: 404.25
  Hydrophobic surface: 643.093  Hydrophilic surface: 68.071
 
 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.