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ENAMINE-ZINC03244728

 MMsINC code: MMs01326905
Type: Neutral
Formula: C14H19NO4S
SMILES:   s1ccc(C)c1C(OCC(=O)N1CC(OC(C1)C)C)=O
InChI:   InChI=1/C14H19NO4S/c1-9-4-5-20-13(9)14(17)18-8-12(16)15-6-10(2)19-11(3)7-15/h4-5,10-11H,6-8H2,1-3H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.74623  SlogP: 1.84912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452396  Sterimol/B1: 2.65576  Sterimol/B2: 3.31026  Sterimol/B3: 3.72777
  Sterimol/B4: 5.96204  Sterimol/L: 16.5911 
 
 Surface and Volume Properties
  Accessible surface: 541.962  Positive charged surface: 333.217  Negative charged surface: 208.745  Volume: 276.875
  Hydrophobic surface: 423.975  Hydrophilic surface: 117.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.