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PUBCHEM-ZINC05831424

 MMsINC code: MMs03405816
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(O\N=C(/C)\c1ccccc1)(O)(=O)=O
InChI:   InChI=1/C8H9NO4S/c1-7(9-13-14(10,11)12)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)/b9-7-

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Potential Energy
Epot(MMFF94)=63.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -2.05717  SlogP: 0.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725622  Sterimol/B1: 1.99814  Sterimol/B2: 2.22379  Sterimol/B3: 3.44411
  Sterimol/B4: 7.15701  Sterimol/L: 11.6788 
 
 Surface and Volume Properties
  Accessible surface: 395.468  Positive charged surface: 189.779  Negative charged surface: 205.688  Volume: 177.5
  Hydrophobic surface: 248.046  Hydrophilic surface: 147.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03405817
PUBCHEM-ZINC05831424