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PUBCHEM-ZINC05592743

 MMsINC code: MMs03316935
Type: Ionized
Formula: C16H18NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1CCOc1ccccc1C(C)C)C
InChI:   InChI=1/C16H19NO3S/c1-10(2)12-6-4-5-7-13(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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.85315  SlogP: 2.55989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699387  Sterimol/B1: 2.48151  Sterimol/B2: 4.63297  Sterimol/B3: 5.16076
  Sterimol/B4: 5.46294  Sterimol/L: 16.1182 
 
 Surface and Volume Properties
  Accessible surface: 570.911  Positive charged surface: 338.713  Negative charged surface: 232.198  Volume: 292.375
  Hydrophobic surface: 441.098  Hydrophilic surface: 129.813
 
 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:


MMs03316934
PUBCHEM-ZINC05592743