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ASINEX-ZINC02063471

 MMsINC code: MMs00262261
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCCCC)cc1)C
InChI:   InChI=1/C20H22N2OS/c1-3-4-5-6-19(23)21-16-10-8-15(9-11-16)20-22-17-12-7-14(2)13-18(17)24-20/h7-13H,3-6H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=65.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -7.18645  SlogP: 5.79052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0094166  Sterimol/B1: 2.7348  Sterimol/B2: 3.04548  Sterimol/B3: 3.1177
  Sterimol/B4: 5.55637  Sterimol/L: 22.7613 
 
 Surface and Volume Properties
  Accessible surface: 648.824  Positive charged surface: 413.201  Negative charged surface: 235.623  Volume: 339.25
  Hydrophobic surface: 558.339  Hydrophilic surface: 90.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.