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ENAMINE-ZINC03316769

 MMsINC code: MMs01367418
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)Nc1ccc(cc1C)C)=O)cccc2
InChI:   InChI=1/C20H20N2O3S/c1-13-7-8-15(14(2)11-13)21-18(23)12-25-20(24)10-9-19-22-16-5-3-4-6-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=75.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.85775  SlogP: 4.02761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236462  Sterimol/B1: 2.31655  Sterimol/B2: 3.71329  Sterimol/B3: 4.1005
  Sterimol/B4: 6.61271  Sterimol/L: 21.9606 
 
 Surface and Volume Properties
  Accessible surface: 678.31  Positive charged surface: 399.449  Negative charged surface: 278.861  Volume: 349.75
  Hydrophobic surface: 578.614  Hydrophilic surface: 99.696
 
 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.