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ASINEX-ZINC04849462

 MMsINC code: MMs00379848
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1nc2c(cc1CC)c(cc(c2)C)C
InChI:   InChI=1/C22H24N2O2S/c1-5-16-12-17-15(3)10-14(2)11-19(17)24-22(16)27-13-21(25)23-18-8-6-7-9-20(18)26-4/h6-12H,5,13H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=111.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.97642  SlogP: 5.15341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218989  Sterimol/B1: 2.29031  Sterimol/B2: 2.54595  Sterimol/B3: 3.77534
  Sterimol/B4: 10.3834  Sterimol/L: 18.8975 
 
 Surface and Volume Properties
  Accessible surface: 685.145  Positive charged surface: 448.731  Negative charged surface: 230.377  Volume: 375.5
  Hydrophobic surface: 581.552  Hydrophilic surface: 103.593
 
 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.