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PUBCHEM-ZINC06060363

 MMsINC code: MMs03518024
Type: Neutral
Formula: C21H16N2O5S
SMILES:   S1\C(=C/C=C\c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C(O)=O)C1=O
InChI:   InChI=1/C21H16N2O5S/c24-18(22-16-11-9-15(10-12-16)20(26)27)13-23-19(25)17(29-21(23)28)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)(H,26,27)/b7-4-,17-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -5.76977  SlogP: 3.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447971  Sterimol/B1: 2.46086  Sterimol/B2: 2.69725  Sterimol/B3: 4.83321
  Sterimol/B4: 8.92574  Sterimol/L: 19.008 
 
 Surface and Volume Properties
  Accessible surface: 667.907  Positive charged surface: 339.215  Negative charged surface: 328.692  Volume: 360.875
  Hydrophobic surface: 415.354  Hydrophilic surface: 252.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03518025
PUBCHEM-ZINC06060363