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IBS-ZINC01833557

 MMsINC code: MMs01778257
Type: Neutral
Formula: C17H15NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(ccc1C)\C=C\C(O)=O
InChI:   InChI=1/C17H15NO6S/c1-11-2-3-12(4-9-16(19)20)10-15(11)25(23,24)18-14-7-5-13(6-8-14)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-4+

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Potential Energy
Epot(MMFF94)=55.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.374 g/mol  logS: -3.65181  SlogP: 2.59182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179577  Sterimol/B1: 2.42897  Sterimol/B2: 2.97555  Sterimol/B3: 5.45508
  Sterimol/B4: 10.2101  Sterimol/L: 13.6135 
 
 Surface and Volume Properties
  Accessible surface: 565.964  Positive charged surface: 286.374  Negative charged surface: 279.59  Volume: 308.75
  Hydrophobic surface: 294.328  Hydrophilic surface: 271.636
 
 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


MMs01778258
IBS-ZINC01833557