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CHEMBRIDGE-ZINC01221249

 MMsINC code: MMs00690325
Type: Neutral
Formula: C19H14N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(NC(=O)Cc2ccccc2)C1=S
InChI:   InChI=1/C19H14N2O4S2/c22-16(11-12-4-2-1-3-5-12)20-21-17(23)15(27-19(21)26)10-13-6-8-14(9-7-13)18(24)25/h1-10H,11H2,(H,20,22)(H,24,25)/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -6.32121  SlogP: 2.85987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533082  Sterimol/B1: 2.31671  Sterimol/B2: 4.1031  Sterimol/B3: 5.53112
  Sterimol/B4: 5.87627  Sterimol/L: 19.5512 
 
 Surface and Volume Properties
  Accessible surface: 640.825  Positive charged surface: 305.026  Negative charged surface: 335.8  Volume: 344
  Hydrophobic surface: 376.565  Hydrophilic surface: 264.26
 
 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


MMs00690326
CHEMBRIDGE-ZINC01221249