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NCID-ZINC03954008

 MMsINC code: MMs02382140
Type: Neutral
Formula: C16H13N3O7S2
SMILES:   S(O)(=O)(=O)c1cc(S(O)(=O)=O)c2c(c1N)c(O)c(N=Nc1ccccc1)cc2
InChI:   InChI=1/C16H13N3O7S2/c17-15-13(28(24,25)26)8-12(27(21,22)23)10-6-7-11(16(20)14(10)15)19-18-9-4-2-1-3-5-9/h1-8,20H,17H2,(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)=108.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.426 g/mol  logS: -4.61463  SlogP: 1.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102535  Sterimol/B1: 3.2654  Sterimol/B2: 3.33619  Sterimol/B3: 4.57957
  Sterimol/B4: 6.03088  Sterimol/L: 18.0118 
 
 Surface and Volume Properties
  Accessible surface: 595.125  Positive charged surface: 271.74  Negative charged surface: 315.011  Volume: 322
  Hydrophobic surface: 306.224  Hydrophilic surface: 288.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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


MMs02382141
NCID-ZINC03954008