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OTAVA-ZINC01795947

 MMsINC code: MMs02564022
Type: Neutral
Formula: C16H15NO8S2
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1S(=O)(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C16H15NO8S2/c1-8-11(14(20)24-2)16(26-12(8)15(21)25-3)27(22,23)17-10-7-5-4-6-9(10)13(18)19/h4-7,17H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=81.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.427 g/mol  logS: -4.05798  SlogP: 2.12872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180252  Sterimol/B1: 4.49321  Sterimol/B2: 5.25495  Sterimol/B3: 5.54141
  Sterimol/B4: 6.74766  Sterimol/L: 13.7771 
 
 Surface and Volume Properties
  Accessible surface: 605.277  Positive charged surface: 366.373  Negative charged surface: 238.903  Volume: 330.5
  Hydrophobic surface: 398.284  Hydrophilic surface: 206.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02564023
OTAVA-ZINC01795947