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MAYBRIDGE-ZINC04297040

 MMsINC code: MMs02163036
Type: Neutral
Formula: C16H17NO6S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO6S/c1-10-4-6-11(7-5-10)24(20,21)17-13-9-15(23-3)14(22-2)8-12(13)16(18)19/h4-9,17H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=77.8327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.379 g/mol  logS: -3.5908  SlogP: 2.51122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368786  Sterimol/B1: 2.26173  Sterimol/B2: 5.80615  Sterimol/B3: 6.22633
  Sterimol/B4: 7.84211  Sterimol/L: 13.3405 
 
 Surface and Volume Properties
  Accessible surface: 554.484  Positive charged surface: 357.857  Negative charged surface: 196.627  Volume: 302.5
  Hydrophobic surface: 384.38  Hydrophilic surface: 170.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02163037
MAYBRIDGE-ZINC04297040