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PUBCHEM-ZINC05592741

 MMsINC code: MMs03316931
Type: Ionized
Formula: C16H18NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1CCOc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C16H19NO3S/c1-10(2)12-4-6-13(7-5-12)20-9-8-14-17-11(3)15(21-14)16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=41.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -4.1666  SlogP: 2.55989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540595  Sterimol/B1: 2.34657  Sterimol/B2: 2.36893  Sterimol/B3: 5.38715
  Sterimol/B4: 6.27501  Sterimol/L: 17.5989 
 
 Surface and Volume Properties
  Accessible surface: 578.425  Positive charged surface: 344.597  Negative charged surface: 233.827  Volume: 293.625
  Hydrophobic surface: 443.852  Hydrophilic surface: 134.573
 
 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:


MMs03316930
PUBCHEM-ZINC05592741