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PUBCHEM-ZINC04668992

 MMsINC code: MMs03150769
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-/m0/s1

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Potential Energy
Epot(MMFF94)=42.4277 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: 0.135479  Sterimol/B1: 2.39607  Sterimol/B2: 4.52804  Sterimol/B3: 4.86046
  Sterimol/B4: 7.62413  Sterimol/L: 14.6627 
 
 Surface and Volume Properties
  Accessible surface: 565.79  Positive charged surface: 262.074  Negative charged surface: 303.716  Volume: 302
  Hydrophobic surface: 325.883  Hydrophilic surface: 239.907
 
 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


MMs03150770
PUBCHEM-ZINC04668992