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PUBCHEM-ZINC05592743

 MMsINC code: MMs03316934
Type: Neutral
Formula: C16H19NO3S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.5927  SlogP: 3.89459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805414  Sterimol/B1: 2.3038  Sterimol/B2: 3.82997  Sterimol/B3: 5.62563
  Sterimol/B4: 6.04713  Sterimol/L: 15.9522 
 
 Surface and Volume Properties
  Accessible surface: 574.543  Positive charged surface: 358.472  Negative charged surface: 216.071  Volume: 294.25
  Hydrophobic surface: 434.301  Hydrophilic surface: 140.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03316935
PUBCHEM-ZINC05592743