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PUBCHEM-ZINC06415105

 MMsINC code: MMs03716362
Type: Neutral
Formula: C15H13NO6S
SMILES:   S(=O)(=O)(\N=C\1/C=CC=CC/1=C(O)O)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C15H13NO6S/c17-14(18)9-10-5-7-11(8-6-10)23(21,22)16-13-4-2-1-3-12(13)15(19)20/h1-8,19-20H,9H2,(H,17,18)/b16-13+

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Potential Energy
Epot(MMFF94)=64.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -3.10894  SlogP: 1.89697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461882  Sterimol/B1: 2.42251  Sterimol/B2: 4.47467  Sterimol/B3: 4.81541
  Sterimol/B4: 5.21481  Sterimol/L: 17.4729 
 
 Surface and Volume Properties
  Accessible surface: 546.12  Positive charged surface: 307.011  Negative charged surface: 239.109  Volume: 281.625
  Hydrophobic surface: 314.796  Hydrophilic surface: 231.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03716363
PUBCHEM-ZINC06415105