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CHEMDIV-ZINC00257888

MMsINC code: MMs00846923

Type: Neutral
Formula: C12H10O4S
SMILES:   S(=O)(Cc1oc(cc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H10O4S/c13-12(14)11-7-6-9(16-11)8-17(15)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=45.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -3.31684  SlogP: 2.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230244  Sterimol/B1: 2.45382  Sterimol/B2: 3.56237  Sterimol/B3: 3.58312
  Sterimol/B4: 4.47571  Sterimol/L: 15.3447 
 
 Surface and Volume Properties
  Accessible surface: 461.674  Positive charged surface: 249.657  Negative charged surface: 212.017  Volume: 219
  Hydrophobic surface: 298.941  Hydrophilic surface: 162.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00846924
CHEMDIV-ZINC00257888