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IBS-ZINC02324567

 MMsINC code: MMs01832543
Type: Neutral
Formula: C20H18FN3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC=C)-c1ccc(F)cc1
InChI:   InChI=1/C20H18FN3O2S/c1-3-12-24-19(15-4-8-16(21)9-5-15)22-23-20(24)27-13-18(25)14-6-10-17(26-2)11-7-14/h3-11H,1,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=94.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -7.12703  SlogP: 4.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160947  Sterimol/B1: 2.65951  Sterimol/B2: 3.34416  Sterimol/B3: 3.51339
  Sterimol/B4: 6.93956  Sterimol/L: 20.5274 
 
 Surface and Volume Properties
  Accessible surface: 642.273  Positive charged surface: 356.157  Negative charged surface: 286.116  Volume: 351.25
  Hydrophobic surface: 483.472  Hydrophilic surface: 158.801
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.