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PUBCHEM-ZINC01101157

 MMsINC code: MMs02770234
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CC(=O)N2CCOCC2)C1=O
InChI:   InChI=1/C16H16N2O5S/c19-12-3-1-2-11(8-12)9-13-15(21)18(16(22)24-13)10-14(20)17-4-6-23-7-5-17/h1-3,8-9,19H,4-7,10H2/b13-9-

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Potential Energy
Epot(MMFF94)=80.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -2.98078  SlogP: 1.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483475  Sterimol/B1: 2.96672  Sterimol/B2: 3.36851  Sterimol/B3: 3.59811
  Sterimol/B4: 5.44022  Sterimol/L: 17.6559 
 
 Surface and Volume Properties
  Accessible surface: 563.454  Positive charged surface: 349.817  Negative charged surface: 213.637  Volume: 300.625
  Hydrophobic surface: 366.815  Hydrophilic surface: 196.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.