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ASINEX-ZINC04944995

 MMsINC code: MMs00409916
Type: Neutral
Formula: C9H10O5S
SMILES:   S(=O)(=O)(CC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C9H10O5S/c1-14-7-2-4-8(5-3-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=24.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.24 g/mol  logS: -1.57179  SlogP: 0.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673382  Sterimol/B1: 2.64894  Sterimol/B2: 2.69734  Sterimol/B3: 4.10372
  Sterimol/B4: 4.65707  Sterimol/L: 14.3735 
 
 Surface and Volume Properties
  Accessible surface: 410.94  Positive charged surface: 240.965  Negative charged surface: 169.974  Volume: 189.375
  Hydrophobic surface: 249.206  Hydrophilic surface: 161.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00409917
ASINEX-ZINC04944995