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MAYBRIDGE-ZINC03467063

 MMsINC code: MMs02162198
Type: Neutral
Formula: C15H19NO5S
SMILES:   s1ccc(C(OC)=O)c1N\C=C(/C(=O)CCC)\C(OCC)=O
InChI:   InChI=1/C15H19NO5S/c1-4-6-12(17)11(15(19)21-5-2)9-16-13-10(7-8-22-13)14(18)20-3/h7-9,16H,4-6H2,1-3H3/b11-9-

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Potential Energy
Epot(MMFF94)=50.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -3.60132  SlogP: 2.7628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0154878  Sterimol/B1: 2.3926  Sterimol/B2: 2.72039  Sterimol/B3: 4.39762
  Sterimol/B4: 6.97306  Sterimol/L: 16.2283 
 
 Surface and Volume Properties
  Accessible surface: 582.535  Positive charged surface: 385.918  Negative charged surface: 196.617  Volume: 301.875
  Hydrophobic surface: 453.782  Hydrophilic surface: 128.753
 
 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.