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ENAMINE-ZINC01466739

 MMsINC code: MMs01241401
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S=C1NC(C(C(OC(C)C)=O)=C(N1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H20N2O4S/c1-9(2)23-16(21)13-10(3)18-17(24)19-14(13)11-5-7-12(8-6-11)15(20)22-4/h5-9,14H,1-4H3,(H2,18,19,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -4.77035  SlogP: 2.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17261  Sterimol/B1: 2.16062  Sterimol/B2: 5.41177  Sterimol/B3: 6.49328
  Sterimol/B4: 6.96139  Sterimol/L: 14.4593 
 
 Surface and Volume Properties
  Accessible surface: 581.876  Positive charged surface: 358.985  Negative charged surface: 222.891  Volume: 322.25
  Hydrophobic surface: 369.268  Hydrophilic surface: 212.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.