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PUBCHEM-ZINC06092565

 MMsINC code: MMs03538695
Type: Neutral
Formula: C10H9NO4S
SMILES:   S(=O)(=O)(N)c1cc2cc(O)c(O)cc2cc1
InChI:   InChI=1/C10H9NO4S/c11-16(14,15)8-2-1-6-4-9(12)10(13)5-7(6)3-8/h1-5,12-13H,(H2,11,14,15)

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Potential Energy
Epot(MMFF94)=25.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.251 g/mol  logS: -2.76547  SlogP: 0.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428128  Sterimol/B1: 2.53819  Sterimol/B2: 2.89816  Sterimol/B3: 3.11743
  Sterimol/B4: 5.82766  Sterimol/L: 12.609 
 
 Surface and Volume Properties
  Accessible surface: 410.288  Positive charged surface: 207.563  Negative charged surface: 191.654  Volume: 194.125
  Hydrophobic surface: 180.839  Hydrophilic surface: 229.449
 
 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


MMs03538696
PUBCHEM-ZINC06092565