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NCID-ZINC04887194

 MMsINC code: MMs02412563
Type: Neutral
Formula: C20H18N4O6S
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(NC(=O)C)c2)c(O)c1N=Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H18N4O6S/c1-11(25)21-14-3-5-15(6-4-14)23-24-19-18(31(28,29)30)10-13-9-16(22-12(2)26)7-8-17(13)20(19)27/h3-10,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.452 g/mol  logS: -5.26258  SlogP: 3.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881677  Sterimol/B1: 2.54166  Sterimol/B2: 3.76235  Sterimol/B3: 4.41524
  Sterimol/B4: 6.69683  Sterimol/L: 22.2138 
 
 Surface and Volume Properties
  Accessible surface: 687.233  Positive charged surface: 372.677  Negative charged surface: 303.27  Volume: 373.125
  Hydrophobic surface: 448.846  Hydrophilic surface: 238.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02412564
NCID-ZINC04887194