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ASINEX-ZINC04860861

 MMsINC code: MMs00387561
Type: Neutral
Formula: C19H21N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CCCC)-c1ccoc1C
InChI:   InChI=1/C19H21N3O2S/c1-3-4-11-22-18(16-10-12-24-14(16)2)20-21-19(22)25-13-17(23)15-8-6-5-7-9-15/h5-10,12H,3-4,11,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -7.24168  SlogP: 4.88802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546209  Sterimol/B1: 2.40217  Sterimol/B2: 2.59317  Sterimol/B3: 5.25339
  Sterimol/B4: 9.22903  Sterimol/L: 18.1241 
 
 Surface and Volume Properties
  Accessible surface: 645.482  Positive charged surface: 357.342  Negative charged surface: 288.14  Volume: 346.375
  Hydrophobic surface: 511.685  Hydrophilic surface: 133.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.