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NCID-ZINC01620976

 MMsINC code: MMs02268934
Type: Neutral
Formula: C6H5NO5S
SMILES:   S(O)(=O)(=O)c1cnccc1C(O)=O
InChI:   InChI=1/C6H5NO5S/c8-6(9)4-1-2-7-3-5(4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=4.61484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.14621  SlogP: -0.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438746  Sterimol/B1: 2.89288  Sterimol/B2: 3.18889  Sterimol/B3: 3.81787
  Sterimol/B4: 5.14578  Sterimol/L: 9.6778 
 
 Surface and Volume Properties
  Accessible surface: 333.311  Positive charged surface: 188.513  Negative charged surface: 144.798  Volume: 145.375
  Hydrophobic surface: 127.362  Hydrophilic surface: 205.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02268935
NCID-ZINC01620976