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PUBCHEM-ZINC05633374

 MMsINC code: MMs03330488
Type: Neutral
Formula: C16H19NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO4S/c1-11(2)15(16(18)21-3)17-22(19,20)14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15,17H,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.397 g/mol  logS: -4.23966  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185064  Sterimol/B1: 2.70599  Sterimol/B2: 3.95915  Sterimol/B3: 5.68448
  Sterimol/B4: 7.06971  Sterimol/L: 14.5318 
 
 Surface and Volume Properties
  Accessible surface: 543.059  Positive charged surface: 318.419  Negative charged surface: 217.346  Volume: 297
  Hydrophobic surface: 422.24  Hydrophilic surface: 120.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.