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PUBCHEM-ZINC03040200

 MMsINC code: MMs02984509
Type: Neutral
Formula: C8H12NO4S+
SMILES:   S(O)(=O)(=O)CC(O)C[n+]1ccccc1
InChI:   InChI=1/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=33.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: 0.18563  SlogP: -1.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876215  Sterimol/B1: 2.75537  Sterimol/B2: 3.62119  Sterimol/B3: 3.62183
  Sterimol/B4: 3.82006  Sterimol/L: 13.4103 
 
 Surface and Volume Properties
  Accessible surface: 401.049  Positive charged surface: 238.358  Negative charged surface: 162.691  Volume: 184.75
  Hydrophobic surface: 220.924  Hydrophilic surface: 180.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs02984510
PUBCHEM-ZINC03040200