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ASINEX-ZINC00729560

 MMsINC code: MMs00156282
Type: Neutral
Formula: C24H22N2O2S
SMILES:   s1cccc1C1Nc2c(NC3=C1C(=O)CC(C3)c1cc(OC)ccc1)cccc2
InChI:   InChI=1/C24H22N2O2S/c1-28-17-7-4-6-15(12-17)16-13-20-23(21(27)14-16)24(22-10-5-11-29-22)26-19-9-3-2-8-18(19)25-20/h2-12,16,24-26H,13-14H2,1H3/t16-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=149.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -5.28051  SlogP: 5.8317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877365  Sterimol/B1: 3.50198  Sterimol/B2: 4.96023  Sterimol/B3: 4.99889
  Sterimol/B4: 6.27252  Sterimol/L: 17.7891 
 
 Surface and Volume Properties
  Accessible surface: 636.552  Positive charged surface: 418.767  Negative charged surface: 217.785  Volume: 379
  Hydrophobic surface: 560.733  Hydrophilic surface: 75.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.