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PUBCHEM-ZINC03765118

 MMsINC code: MMs03074483
Type: Neutral
Formula: C19H23NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO5S/c1-3-12-25-16-8-6-15(7-9-16)18(13-19(21)22)20-26(23,24)17-10-4-14(2)5-11-17/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.461 g/mol  logS: -3.9218  SlogP: 3.37362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130602  Sterimol/B1: 4.2688  Sterimol/B2: 4.65132  Sterimol/B3: 4.67582
  Sterimol/B4: 8.36308  Sterimol/L: 16.9761 
 
 Surface and Volume Properties
  Accessible surface: 642.551  Positive charged surface: 389.094  Negative charged surface: 253.457  Volume: 349.125
  Hydrophobic surface: 463.487  Hydrophilic surface: 179.064
 
 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


MMs03074484
PUBCHEM-ZINC03765118