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CHEMBLOCK-ZINC04148031

 MMsINC code: MMs00543813
Type: Neutral
Formula: C16H17NO7S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C16H17NO7S/c1-22-10-4-6-11(7-5-10)25(20,21)17-13-9-15(24-3)14(23-2)8-12(13)16(18)19/h4-9,17H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=88.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.378 g/mol  logS: -3.16726  SlogP: 2.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395716  Sterimol/B1: 2.40017  Sterimol/B2: 2.90149  Sterimol/B3: 6.86583
  Sterimol/B4: 7.41742  Sterimol/L: 12.984 
 
 Surface and Volume Properties
  Accessible surface: 566.015  Positive charged surface: 385.755  Negative charged surface: 180.26  Volume: 311.875
  Hydrophobic surface: 387.774  Hydrophilic surface: 178.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00543814
CHEMBLOCK-ZINC04148031