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PUBCHEM-ZINC06449701

 MMsINC code: MMs03738977
Type: Ionized
Formula: C16H18NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(ccc1OC)C(CC)C
InChI:   InChI=1/C16H19NO3S/c1-4-10(2)11-5-6-14(20-3)12(7-11)13-9-21-15(17-13)8-16(18)19/h5-7,9-10H,4,8H2,1-3H3,(H,18,19)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -4.84279  SlogP: 2.62457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107373  Sterimol/B1: 2.67576  Sterimol/B2: 2.75912  Sterimol/B3: 5.09352
  Sterimol/B4: 7.32035  Sterimol/L: 15.4284 
 
 Surface and Volume Properties
  Accessible surface: 558.103  Positive charged surface: 333.99  Negative charged surface: 224.113  Volume: 292.875
  Hydrophobic surface: 415.662  Hydrophilic surface: 142.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03738976
PUBCHEM-ZINC06449701