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IBS-ZINC02358276

 MMsINC code: MMs01842465
Type: Neutral
Formula: C22H18FN3O3S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1Cc1occc1)COc1ccccc1
InChI:   InChI=1/C22H18FN3O3S/c23-17-10-8-16(9-11-17)20(27)15-30-22-25-24-21(14-29-18-5-2-1-3-6-18)26(22)13-19-7-4-12-28-19/h1-12H,13-15H2

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Potential Energy
Epot(MMFF94)=81.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.468 g/mol  logS: -7.06433  SlogP: 5.1453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473987  Sterimol/B1: 3.12812  Sterimol/B2: 3.39685  Sterimol/B3: 4.42484
  Sterimol/B4: 7.41616  Sterimol/L: 21.0665 
 
 Surface and Volume Properties
  Accessible surface: 688.64  Positive charged surface: 348.778  Negative charged surface: 339.862  Volume: 382.375
  Hydrophobic surface: 566.424  Hydrophilic surface: 122.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.