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ENAMINE-ZINC03533602

 MMsINC code: MMs01495048
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1cc(nc1CC(=O)Nc1ccccc1C)COC(=O)c1n(ccc1)C
InChI:   InChI=1/C19H19N3O3S/c1-13-6-3-4-7-15(13)21-17(23)10-18-20-14(12-26-18)11-25-19(24)16-8-5-9-22(16)2/h3-9,12H,10-11H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=76.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -3.07096  SlogP: 3.95379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498881  Sterimol/B1: 2.62285  Sterimol/B2: 3.57119  Sterimol/B3: 5.09428
  Sterimol/B4: 6.56788  Sterimol/L: 20.2749 
 
 Surface and Volume Properties
  Accessible surface: 650.516  Positive charged surface: 376.05  Negative charged surface: 274.466  Volume: 345.75
  Hydrophobic surface: 537.951  Hydrophilic surface: 112.565
 
 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.