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PUBCHEM-ZINC05592756

 MMsINC code: MMs03316961
Type: Ionized
Formula: C18H22NO4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=66.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -4.41875  SlogP: 2.74259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707256  Sterimol/B1: 2.46039  Sterimol/B2: 5.00098  Sterimol/B3: 6.05175
  Sterimol/B4: 6.10524  Sterimol/L: 16.9338 
 
 Surface and Volume Properties
  Accessible surface: 619.083  Positive charged surface: 394.204  Negative charged surface: 224.879  Volume: 334.75
  Hydrophobic surface: 472.4  Hydrophilic surface: 146.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03316960
PUBCHEM-ZINC05592756