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PUBCHEM-ZINC06154476

 MMsINC code: MMs03566769
Type: Neutral
Formula: C16H17NO5S
SMILES:   S1\C(=C\c2cc(C)c(O)c(c2)C)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C16H17NO5S/c1-4-22-13(18)8-17-15(20)12(23-16(17)21)7-11-5-9(2)14(19)10(3)6-11/h5-7,19H,4,8H2,1-3H3/b12-7-

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Potential Energy
Epot(MMFF94)=59.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.38 g/mol  logS: -3.67904  SlogP: 2.60844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304809  Sterimol/B1: 2.77821  Sterimol/B2: 4.03414  Sterimol/B3: 4.08261
  Sterimol/B4: 5.22234  Sterimol/L: 18.1382 
 
 Surface and Volume Properties
  Accessible surface: 577.193  Positive charged surface: 348.016  Negative charged surface: 229.178  Volume: 300.625
  Hydrophobic surface: 375.153  Hydrophilic surface: 202.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.