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IBS-ZINC01252667

 MMsINC code: MMs01764365
Type: Neutral
Formula: C21H16N2O5S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2C(O)=O)C1=O
InChI:   InChI=1/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/b9-6+,17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7282 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: 0.0347598  Sterimol/B1: 3.05665  Sterimol/B2: 4.80968  Sterimol/B3: 4.83515
  Sterimol/B4: 4.92947  Sterimol/L: 21.1807 
 
 Surface and Volume Properties
  Accessible surface: 674.386  Positive charged surface: 329.637  Negative charged surface: 344.749  Volume: 361.375
  Hydrophobic surface: 441.12  Hydrophilic surface: 233.266
 
 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


MMs01764366
IBS-ZINC01252667