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CHEMDIV-ZINC00217863

MMsINC code: MMs00842364

Type: Neutral
Formula: C17H15NO5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C17H15NO5S/c1-11-14-9-13(7-8-15(14)23-16(11)17(19)20)24(21,22)18-10-12-5-3-2-4-6-12/h2-9,18H,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=28.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -4.71888  SlogP: 3.18432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939332  Sterimol/B1: 2.96358  Sterimol/B2: 3.47923  Sterimol/B3: 5.58449
  Sterimol/B4: 6.22835  Sterimol/L: 17.3725 
 
 Surface and Volume Properties
  Accessible surface: 568.019  Positive charged surface: 300.386  Negative charged surface: 261.705  Volume: 300
  Hydrophobic surface: 379.738  Hydrophilic surface: 188.281
 
 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


MMs00842365
CHEMDIV-ZINC00217863