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ASINEX-ZINC00924380

 MMsINC code: MMs00222826
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nc2c(cc1C)c(ccc2C)C
InChI:   InChI=1/C22H24N2O2S/c1-5-26-18-10-8-17(9-11-18)23-20(25)13-27-22-16(4)12-19-14(2)6-7-15(3)21(19)24-22/h6-12H,5,13H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=103.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.47496  SlogP: 5.28956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106537  Sterimol/B1: 2.77201  Sterimol/B2: 3.01623  Sterimol/B3: 5.4475
  Sterimol/B4: 5.46941  Sterimol/L: 22.2093 
 
 Surface and Volume Properties
  Accessible surface: 682.395  Positive charged surface: 424.501  Negative charged surface: 252.218  Volume: 376.75
  Hydrophobic surface: 566.25  Hydrophilic surface: 116.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.