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IBS-ZINC01833557

 MMsINC code: MMs01778258
Type: Ionized
Formula: C17H13NO6S-2
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)/p-2/b9-4+

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Potential Energy
Epot(MMFF94)=36.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -4.17271  SlogP: -0.07758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198237  Sterimol/B1: 2.34928  Sterimol/B2: 3.14137  Sterimol/B3: 5.79998
  Sterimol/B4: 9.77045  Sterimol/L: 14.7351 
 
 Surface and Volume Properties
  Accessible surface: 558.447  Positive charged surface: 228.276  Negative charged surface: 330.171  Volume: 307.875
  Hydrophobic surface: 284.646  Hydrophilic surface: 273.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01778257
IBS-ZINC01833557