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SIAL-ZINC00392074

 MMsINC code: MMs03912073
Type: Neutral
Formula: C10H11NO5S
SMILES:   S(=O)(=O)(CC(=O)Nc1ccccc1)CC(O)=O
InChI:   InChI=1/C10H11NO5S/c12-9(6-17(15,16)7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=20.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.266 g/mol  logS: -1.69398  SlogP: 0.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236644  Sterimol/B1: 2.95149  Sterimol/B2: 3.32975  Sterimol/B3: 3.33975
  Sterimol/B4: 4.44233  Sterimol/L: 15.9804 
 
 Surface and Volume Properties
  Accessible surface: 451.533  Positive charged surface: 249.485  Negative charged surface: 202.048  Volume: 213
  Hydrophobic surface: 260.951  Hydrophilic surface: 190.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03912074
SIAL-ZINC00392074