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PUBCHEM-ZINC06061821

 MMsINC code: MMs03518533
Type: Neutral
Formula: C20H23NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC2CCCC2)cc1)c1ccccc1
InChI:   InChI=1/C20H23NO5S/c22-20(23)14-19(21-27(24,25)18-8-2-1-3-9-18)15-10-12-17(13-11-15)26-16-6-4-5-7-16/h1-3,8-13,16,19,21H,4-7,14H2,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.472 g/mol  logS: -3.87482  SlogP: 3.5978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073327  Sterimol/B1: 2.61279  Sterimol/B2: 3.2973  Sterimol/B3: 5.52184
  Sterimol/B4: 7.20877  Sterimol/L: 18.0048 
 
 Surface and Volume Properties
  Accessible surface: 638.167  Positive charged surface: 398.852  Negative charged surface: 239.315  Volume: 357.375
  Hydrophobic surface: 491.567  Hydrophilic surface: 146.6
 
 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


MMs03518534
PUBCHEM-ZINC06061821