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NCID-ZINC04972337

 MMsINC code: MMs02421044
Type: Neutral
Formula: C22H16N4O5S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2c3c(cc(C(O)=O)c2O)cccc3)cc1
InChI:   InChI=1/C22H16N4O5S/c27-21-18(22(28)29)13-14-5-1-2-6-17(14)20(21)25-24-15-8-10-16(11-9-15)32(30,31)26-19-7-3-4-12-23-19/h1-13,27H,(H,23,26)(H,28,29)/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.459 g/mol  logS: -5.47797  SlogP: 4.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622105  Sterimol/B1: 2.40218  Sterimol/B2: 3.76935  Sterimol/B3: 5.04535
  Sterimol/B4: 8.6951  Sterimol/L: 17.0578 
 
 Surface and Volume Properties
  Accessible surface: 682.648  Positive charged surface: 355.511  Negative charged surface: 316.066  Volume: 383.125
  Hydrophobic surface: 474.237  Hydrophilic surface: 208.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules


MMs02421045
NCID-ZINC04972337