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ASINEX-ZINC06679145

 MMsINC code: MMs00443259
Type: Neutral
Formula: C19H21N3O4S
SMILES:   s1c2c(N(CC(=O)Nc3ccc(cc3)C)C(=O)N(CCCOC)C2=O)cc1
InChI:   InChI=1/C19H21N3O4S/c1-13-4-6-14(7-5-13)20-16(23)12-22-15-8-11-27-17(15)18(24)21(19(22)25)9-3-10-26-2/h4-8,11H,3,9-10,12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=55.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.34735  SlogP: 3.11392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610905  Sterimol/B1: 2.6268  Sterimol/B2: 2.83039  Sterimol/B3: 4.82363
  Sterimol/B4: 9.48057  Sterimol/L: 19.4689 
 
 Surface and Volume Properties
  Accessible surface: 663.809  Positive charged surface: 415.136  Negative charged surface: 248.673  Volume: 356.875
  Hydrophobic surface: 556.692  Hydrophilic surface: 107.117
 
 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.