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PUBCHEM-ZINC05592748

 MMsINC code: MMs03316945
Type: Ionized
Formula: C19H24NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1CCOc1ccc(cc1C(C)(C)C)CC)C
InChI:   InChI=1/C19H25NO3S/c1-6-13-7-8-15(14(11-13)19(3,4)5)23-10-9-16-20-12(2)17(24-16)18(21)22/h7-8,11H,6,9-10H2,1-5H3,(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=59.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -5.35751  SlogP: 3.29636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697744  Sterimol/B1: 2.17722  Sterimol/B2: 3.49636  Sterimol/B3: 4.71521
  Sterimol/B4: 8.04935  Sterimol/L: 17.6303 
 
 Surface and Volume Properties
  Accessible surface: 632.251  Positive charged surface: 388.45  Negative charged surface: 243.801  Volume: 345.375
  Hydrophobic surface: 473.51  Hydrophilic surface: 158.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03316944
PUBCHEM-ZINC05592748