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ASINEX-ZINC00902938

 MMsINC code: MMs00213392
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc(cc2C)C)c(c1)C
InChI:   InChI=1/C22H24N2O3S/c1-13-8-15(3)22-17(9-13)14(2)10-21(24-22)28-12-20(25)23-18-11-16(26-4)6-7-19(18)27-5/h6-11H,12H2,1-5H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=117.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.51158  SlogP: 4.90806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174301  Sterimol/B1: 2.52395  Sterimol/B2: 3.71936  Sterimol/B3: 4.4089
  Sterimol/B4: 6.82509  Sterimol/L: 19.8578 
 
 Surface and Volume Properties
  Accessible surface: 699.479  Positive charged surface: 469.228  Negative charged surface: 224.941  Volume: 384.125
  Hydrophobic surface: 592.171  Hydrophilic surface: 107.308
 
 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.