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PUBCHEM-ZINC05592745

 MMsINC code: MMs03316938
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(cc1)CCC)C
InChI:   InChI=1/C16H19NO3S/c1-3-4-12-5-7-13(8-6-12)20-10-9-14-17-11(2)15(21-14)16(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.90615  SlogP: 3.72366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533645  Sterimol/B1: 2.25122  Sterimol/B2: 3.69835  Sterimol/B3: 4.514
  Sterimol/B4: 6.27131  Sterimol/L: 18.2861 
 
 Surface and Volume Properties
  Accessible surface: 585.778  Positive charged surface: 366.823  Negative charged surface: 218.955  Volume: 292.375
  Hydrophobic surface: 455.906  Hydrophilic surface: 129.872
 
 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


MMs03316939
PUBCHEM-ZINC05592745