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NCID-ZINC04804144

 MMsINC code: MMs02408433
Type: Neutral
Formula: C17H14N2O7S2
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1ccc(cc1)C
InChI:   InChI=1/C17H14N2O7S2/c1-10-2-5-12(6-3-10)18-19-17-14(20)7-4-11-8-13(27(21,22)23)9-15(16(11)17)28(24,25)26/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.438 g/mol  logS: -5.36767  SlogP: 2.63122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143695  Sterimol/B1: 3.03136  Sterimol/B2: 3.05855  Sterimol/B3: 3.73911
  Sterimol/B4: 7.29141  Sterimol/L: 17.4352 
 
 Surface and Volume Properties
  Accessible surface: 597.955  Positive charged surface: 275.128  Negative charged surface: 312.355  Volume: 328.75
  Hydrophobic surface: 358.475  Hydrophilic surface: 239.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs02408434
NCID-ZINC04804144