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CHEMBLOCK-ZINC03905995

 MMsINC code: MMs00541075
Type: Neutral
Formula: C9H9NO6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H9NO6S/c11-8(12)5-10-17(15,16)7-3-1-6(2-4-7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=13.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.238 g/mol  logS: -1.1881  SlogP: -0.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107329  Sterimol/B1: 2.33069  Sterimol/B2: 3.72023  Sterimol/B3: 4.87899
  Sterimol/B4: 5.01745  Sterimol/L: 13.2222 
 
 Surface and Volume Properties
  Accessible surface: 428.685  Positive charged surface: 213.248  Negative charged surface: 215.437  Volume: 202.375
  Hydrophobic surface: 145.999  Hydrophilic surface: 282.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00541076
CHEMBLOCK-ZINC03905995