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PUBCHEM-ZINC01101641

 MMsINC code: MMs02770333
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(CC(=O)N2CCCC2)C1=O
InChI:   InChI=1/C16H16N2O5S/c19-11-4-3-10(7-12(11)20)8-13-15(22)18(16(23)24-13)9-14(21)17-5-1-2-6-17/h3-4,7-8,19-20H,1-2,5-6,9H2/b13-8-

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Potential Energy
Epot(MMFF94)=71.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -2.87973  SlogP: 1.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339652  Sterimol/B1: 2.51458  Sterimol/B2: 3.12585  Sterimol/B3: 3.83591
  Sterimol/B4: 6.23048  Sterimol/L: 18.3194 
 
 Surface and Volume Properties
  Accessible surface: 572.314  Positive charged surface: 347.59  Negative charged surface: 224.724  Volume: 300.25
  Hydrophobic surface: 341.133  Hydrophilic surface: 231.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.