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PUBCHEM-ZINC01648367

 MMsINC code: MMs02817629
Type: Neutral
Formula: C11H8N2O7S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)-c1[nH]c(C(O)=O)c(n1)C(O)=O
InChI:   InChI=1/C11H8N2O7S/c14-10(15)7-8(11(16)17)13-9(12-7)5-1-3-6(4-2-5)21(18,19)20/h1-4H,(H,12,13)(H,14,15)(H,16,17)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=34.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.258 g/mol  logS: -2.96947  SlogP: 0.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114831  Sterimol/B1: 2.48296  Sterimol/B2: 3.1029  Sterimol/B3: 3.64235
  Sterimol/B4: 5.85942  Sterimol/L: 14.921 
 
 Surface and Volume Properties
  Accessible surface: 480.327  Positive charged surface: 235.216  Negative charged surface: 245.111  Volume: 231.875
  Hydrophobic surface: 150.898  Hydrophilic surface: 329.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  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


MMs02817630
PUBCHEM-ZINC01648367