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PUBCHEM-ZINC05274136

 MMsINC code: MMs03229297
Type: Neutral
Formula: C19H23NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO5S/c1-13(2)25-16-8-6-15(7-9-16)18(12-19(21)22)20-26(23,24)17-10-4-14(3)5-11-17/h4-11,13,18,20H,12H2,1-3H3,(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.461 g/mol  logS: -4.04724  SlogP: 3.37202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154922  Sterimol/B1: 2.56547  Sterimol/B2: 3.79402  Sterimol/B3: 4.80148
  Sterimol/B4: 9.27219  Sterimol/L: 15.0236 
 
 Surface and Volume Properties
  Accessible surface: 595.335  Positive charged surface: 369.143  Negative charged surface: 226.192  Volume: 351.125
  Hydrophobic surface: 394.447  Hydrophilic surface: 200.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03229298
PUBCHEM-ZINC05274136