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ENAMINE-ZINC05971826

 MMsINC code: MMs01649108
Type: Neutral
Formula: C19H18N2OS2
SMILES:   s1cc(nc1SC(C(=O)NCc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C19H18N2OS2/c1-14(18(22)20-12-15-8-4-2-5-9-15)24-19-21-17(13-23-19)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -6.54051  SlogP: 4.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383371  Sterimol/B1: 2.29624  Sterimol/B2: 3.70743  Sterimol/B3: 4.46558
  Sterimol/B4: 6.10581  Sterimol/L: 20.844 
 
 Surface and Volume Properties
  Accessible surface: 628.331  Positive charged surface: 322.418  Negative charged surface: 305.913  Volume: 335.625
  Hydrophobic surface: 515.853  Hydrophilic surface: 112.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.