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PUBCHEM-ZINC06657028

 MMsINC code: MMs03836794
Type: Ionized
Formula: C16H18NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(C(C)C)c(OCC)cc1
InChI:   InChI=1/C16H19NO3S/c1-4-20-14-6-5-11(7-12(14)10(2)3)13-9-21-15(17-13)8-16(18)19/h5-7,9-10H,4,8H2,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=46.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -4.34133  SlogP: 2.62457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625341  Sterimol/B1: 3.37484  Sterimol/B2: 4.05675  Sterimol/B3: 4.31928
  Sterimol/B4: 5.91719  Sterimol/L: 15.9626 
 
 Surface and Volume Properties
  Accessible surface: 571.997  Positive charged surface: 329.555  Negative charged surface: 242.442  Volume: 292.125
  Hydrophobic surface: 414.276  Hydrophilic surface: 157.721
 
 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:


MMs03836793
PUBCHEM-ZINC06657028