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ACROSORGANICS-ZINC03860835

 MMsINC code: MMs00015588
Type: Ionized
Formula: C19H13O7S-
SMILES:   S(=O)(=O)([O-])c1ccccc1\C(=C/1\CC(=O)C(=O)C=C\1)\c1cc(O)c(O)
cc1
InChI:   InChI=1/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-9,20,22H,10H2,(H,24,25,26)/p-1/b19-12-

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Potential Energy
Epot(MMFF94)=80.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.372 g/mol  logS: -4.24831  SlogP: 1.71919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.337984  Sterimol/B1: 2.50378  Sterimol/B2: 3.30165  Sterimol/B3: 6.82688
  Sterimol/B4: 9.09797  Sterimol/L: 12.5882 
 
 Surface and Volume Properties
  Accessible surface: 555.642  Positive charged surface: 253.316  Negative charged surface: 302.327  Volume: 321.5
  Hydrophobic surface: 297.472  Hydrophilic surface: 258.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs00015587
ACROSORGANICS-ZINC03860835