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ASINEX-ZINC04849280

 MMsINC code: MMs00379671
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1CC)cccc2C
InChI:   InChI=1/C22H24N2O3S/c1-5-15-11-16-8-6-7-14(2)21(16)24-22(15)28-13-20(25)23-18-12-17(26-3)9-10-19(18)27-4/h6-12H,5,13H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=116.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.23943  SlogP: 4.85359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345274  Sterimol/B1: 2.13406  Sterimol/B2: 2.55235  Sterimol/B3: 4.55606
  Sterimol/B4: 9.51349  Sterimol/L: 18.6228 
 
 Surface and Volume Properties
  Accessible surface: 700.025  Positive charged surface: 480.809  Negative charged surface: 213.247  Volume: 383.5
  Hydrophobic surface: 583.227  Hydrophilic surface: 116.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.