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PUBCHEM-ZINC04668994

 MMsINC code: MMs03150772
Type: Neutral
Formula: C15H15NO6S2
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)NC(C(O)=O)C)ccc1)c1ccccc1
InChI:   InChI=1/C15H15NO6S2/c1-11(15(17)18)16-24(21,22)14-9-5-8-13(10-14)23(19,20)12-6-3-2-4-7-12/h2-11,16H,1H3,(H,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=43.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.418 g/mol  logS: -3.51046  SlogP: 1.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126817  Sterimol/B1: 3.2154  Sterimol/B2: 4.39063  Sterimol/B3: 5.48035
  Sterimol/B4: 6.14373  Sterimol/L: 15.4635 
 
 Surface and Volume Properties
  Accessible surface: 556.116  Positive charged surface: 256.556  Negative charged surface: 299.56  Volume: 301.75
  Hydrophobic surface: 313.541  Hydrophilic surface: 242.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03150773
PUBCHEM-ZINC04668994