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PUBCHEM-ZINC05162348

MMsINC code: MMs03217829

Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(=O)(=O)(N)c1cc(cc(NCc2ccccc2)c1Oc1ccccc1)C(O)=O
InChI:   InChI=1/C20H18N2O5S/c21-28(25,26)18-12-15(20(23)24)11-17(22-13-14-7-3-1-4-8-14)19(18)27-16-9-5-2-6-10-16/h1-12,22H,13H2,(H,23,24)(H2,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -4.92796  SlogP: 3.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195933  Sterimol/B1: 3.96454  Sterimol/B2: 5.16712  Sterimol/B3: 6.64223
  Sterimol/B4: 7.27145  Sterimol/L: 15.3132 
 
 Surface and Volume Properties
  Accessible surface: 635.989  Positive charged surface: 354.638  Negative charged surface: 281.351  Volume: 352
  Hydrophobic surface: 418.395  Hydrophilic surface: 217.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03217830
PUBCHEM-ZINC05162348