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AURORAFEINCHEMIE-ZINC03373422

 MMsINC code: MMs00456141
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H18N2O3S/c1-14(21-18(23)15-8-4-2-5-9-15)20(24)25-12-17-13-26-19(22-17)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H,21,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.7425  SlogP: 3.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127934  Sterimol/B1: 2.34997  Sterimol/B2: 2.40855  Sterimol/B3: 4.13951
  Sterimol/B4: 6.4569  Sterimol/L: 21.9335 
 
 Surface and Volume Properties
  Accessible surface: 657.749  Positive charged surface: 348.306  Negative charged surface: 309.443  Volume: 344.5
  Hydrophobic surface: 548.96  Hydrophilic surface: 108.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.