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PUBCHEM-ZINC02858000

 MMsINC code: MMs02942297
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S=C(Nc1cc2OC(=O)C=C(c2cc1)C)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H16N2O4S/c1-11-8-17(22)25-16-9-14(6-7-15(11)16)21-19(26)20-10-12-2-4-13(5-3-12)18(23)24/h2-9H,10H2,1H3,(H,23,24)(H2,20,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -6.09865  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229335  Sterimol/B1: 2.87121  Sterimol/B2: 3.15921  Sterimol/B3: 3.88522
  Sterimol/B4: 6.41855  Sterimol/L: 20.4442 
 
 Surface and Volume Properties
  Accessible surface: 620.851  Positive charged surface: 335.354  Negative charged surface: 285.497  Volume: 326.125
  Hydrophobic surface: 362.721  Hydrophilic surface: 258.13
 
 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


MMs02942298
PUBCHEM-ZINC02858000