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ENAMINE-ZINC03239553

MMsINC code: MMs01323926

Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)C(C)C)cc1)C
InChI:   InChI=1/C20H20N2O3S/c1-12(2)20(24)25-11-18(23)21-15-7-5-14(6-8-15)19-22-16-9-4-13(3)10-17(16)26-19/h4-10,12H,11H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=81.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -6.25073  SlogP: 4.40942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154634  Sterimol/B1: 3.16696  Sterimol/B2: 3.30933  Sterimol/B3: 3.5606
  Sterimol/B4: 5.49934  Sterimol/L: 22.5379 
 
 Surface and Volume Properties
  Accessible surface: 666.627  Positive charged surface: 396.022  Negative charged surface: 270.605  Volume: 349.5
  Hydrophobic surface: 520.968  Hydrophilic surface: 145.659
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.