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MDPI-ZINC03844744

 MMsINC code: MMs02178008
Type: Neutral
Formula: C7H7NO4S
SMILES:   S(O)(=O)(=O)c1cc(ccc1)C(=O)N
InChI:   InChI=1/C7H7NO4S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=17.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -1.68707  SlogP: -0.5335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341154  Sterimol/B1: 2.55348  Sterimol/B2: 2.74425  Sterimol/B3: 2.86391
  Sterimol/B4: 6.07632  Sterimol/L: 11.2002 
 
 Surface and Volume Properties
  Accessible surface: 349.539  Positive charged surface: 155.9  Negative charged surface: 193.639  Volume: 155.25
  Hydrophobic surface: 129.974  Hydrophilic surface: 219.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02178009
MDPI-ZINC03844744