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PUBCHEM-ZINC06439467

 MMsINC code: MMs03730023
Type: Ionized
Formula: C15H16NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(C)c(OCC)c(c1)C
InChI:   InChI=1/C15H17NO3S/c1-4-19-15-9(2)5-11(6-10(15)3)12-8-20-13(16-12)7-14(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -3.47136  SlogP: 2.11801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411795  Sterimol/B1: 2.67117  Sterimol/B2: 3.48721  Sterimol/B3: 3.67138
  Sterimol/B4: 5.76185  Sterimol/L: 15.7367 
 
 Surface and Volume Properties
  Accessible surface: 528.343  Positive charged surface: 285.704  Negative charged surface: 242.639  Volume: 272.375
  Hydrophobic surface: 406.071  Hydrophilic surface: 122.272
 
 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:


MMs03730022
PUBCHEM-ZINC06439467