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PUBCHEM-ZINC05592424

 MMsINC code: MMs03316543
Type: Neutral
Formula: C18H23NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OCC)c(OCCCCC)cc1
InChI:   InChI=1/C18H23NO4S/c1-4-6-7-10-23-14-9-8-13(11-15(14)22-5-2)17-19-12(3)16(24-17)18(20)21/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.451 g/mol  logS: -5.36327  SlogP: 4.78442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114214  Sterimol/B1: 2.38247  Sterimol/B2: 2.51631  Sterimol/B3: 3.68118
  Sterimol/B4: 9.08885  Sterimol/L: 20.4298 
 
 Surface and Volume Properties
  Accessible surface: 668.829  Positive charged surface: 449.474  Negative charged surface: 219.355  Volume: 335.75
  Hydrophobic surface: 504.605  Hydrophilic surface: 164.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316544
PUBCHEM-ZINC05592424