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PUBCHEM-ZINC05592640

 MMsINC code: MMs03316801
Type: Neutral
Formula: C18H23NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1ccc(cc1C(C)(C)C)CC)C
InChI:   InChI=1/C18H23NO3S/c1-6-12-7-8-14(13(9-12)18(3,4)5)22-10-15-19-11(2)16(23-15)17(20)21/h7-9H,6,10H2,1-5H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=81.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -5.03559  SlogP: 4.85499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925864  Sterimol/B1: 3.08749  Sterimol/B2: 3.44255  Sterimol/B3: 4.85758
  Sterimol/B4: 6.79042  Sterimol/L: 17.2716 
 
 Surface and Volume Properties
  Accessible surface: 597.817  Positive charged surface: 368.215  Negative charged surface: 229.602  Volume: 326.375
  Hydrophobic surface: 417.903  Hydrophilic surface: 179.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03316802
PUBCHEM-ZINC05592640