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PUBCHEM-ZINC01927301

 MMsINC code: MMs02830996
Type: Neutral
Formula: C16H23NO5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CC(C)C
InChI:   InChI=1/C16H23NO5S/c1-6-21-15(19)12-10(5)13(16(20)22-7-2)23-14(12)17-11(18)8-9(3)4/h9H,6-8H2,1-5H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=68.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.428 g/mol  logS: -4.52282  SlogP: 3.39452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555358  Sterimol/B1: 2.14491  Sterimol/B2: 2.44697  Sterimol/B3: 4.82948
  Sterimol/B4: 11.5051  Sterimol/L: 15.4837 
 
 Surface and Volume Properties
  Accessible surface: 634.031  Positive charged surface: 424.02  Negative charged surface: 210.011  Volume: 323.5
  Hydrophobic surface: 462.081  Hydrophilic surface: 171.95
 
 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.