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PUBCHEM-ZINC05592756

 MMsINC code: MMs03316960
Type: Neutral
Formula: C18H23NO4S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(OC)cc1C(C)(C)C)C
InChI:   InChI=1/C18H23NO4S/c1-11-16(17(20)21)24-15(19-11)8-9-23-14-7-6-12(22-5)10-13(14)18(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=86.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.451 g/mol  logS: -4.1583  SlogP: 4.07729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765305  Sterimol/B1: 2.33542  Sterimol/B2: 5.29861  Sterimol/B3: 6.02476
  Sterimol/B4: 6.06803  Sterimol/L: 16.0513 
 
 Surface and Volume Properties
  Accessible surface: 619.505  Positive charged surface: 406.201  Negative charged surface: 213.304  Volume: 333.375
  Hydrophobic surface: 457.275  Hydrophilic surface: 162.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316961
PUBCHEM-ZINC05592756