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NCID-ZINC01683780

 MMsINC code: MMs02317343
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(ONC(=O)c1ccccc1)(O)(=O)=O
InChI:   InChI=1/C7H7NO5S/c9-7(8-13-14(10,11)12)6-4-2-1-3-5-6/h1-5H,(H,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=45.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.91804  SlogP: -0.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231161  Sterimol/B1: 2.83481  Sterimol/B2: 3.00751  Sterimol/B3: 3.32983
  Sterimol/B4: 4.83576  Sterimol/L: 12.7879 
 
 Surface and Volume Properties
  Accessible surface: 383.571  Positive charged surface: 153.592  Negative charged surface: 229.979  Volume: 165.25
  Hydrophobic surface: 189.386  Hydrophilic surface: 194.185
 
 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


MMs02317344
NCID-ZINC01683780