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VITASM-ZINC03149443

 MMsINC code: MMs03951888
Type: Neutral
Formula: C15H13NO6S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H13NO6S/c1-9-2-4-13(5-3-9)23(21,22)16-12-7-10(14(17)18)6-11(8-12)15(19)20/h2-8,16H,1H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=37.1024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -3.45944  SlogP: 2.19222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181721  Sterimol/B1: 2.87184  Sterimol/B2: 4.29448  Sterimol/B3: 4.88354
  Sterimol/B4: 7.11125  Sterimol/L: 14.0629 
 
 Surface and Volume Properties
  Accessible surface: 532.174  Positive charged surface: 280.229  Negative charged surface: 251.945  Volume: 279.375
  Hydrophobic surface: 259.403  Hydrophilic surface: 272.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03951889
VITASM-ZINC03149443