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AURORAFEINCHEMIE-ZINC03957059

 MMsINC code: MMs00458774
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1ccnc1N1C(=C(CC)C(O)=C(CCCC)C1=O)c1ccccc1
InChI:   InChI=1/C20H22N2O2S/c1-3-5-11-16-18(23)15(4-2)17(14-9-7-6-8-10-14)22(19(16)24)20-21-12-13-25-20/h6-10,12-13,23H,3-5,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=129.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.71514  SlogP: 5.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891855  Sterimol/B1: 2.46435  Sterimol/B2: 4.74011  Sterimol/B3: 6.23524
  Sterimol/B4: 6.4806  Sterimol/L: 16.4496 
 
 Surface and Volume Properties
  Accessible surface: 583.358  Positive charged surface: 394.383  Negative charged surface: 188.975  Volume: 341.625
  Hydrophobic surface: 478.947  Hydrophilic surface: 104.411
 
 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.