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NCID-ZINC05488280

 MMsINC code: MMs02465883
Type: Neutral
Formula: C16H14N4O7S2
SMILES:   S(O)(=O)(=O)c1cc(N)ccc1N=Nc1c2c(cc(S(O)(=O)=O)cc2O)ccc1N
InChI:   InChI=1/C16H14N4O7S2/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.441 g/mol  logS: -4.33551  SlogP: 1.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573061  Sterimol/B1: 2.63185  Sterimol/B2: 3.06706  Sterimol/B3: 4.58631
  Sterimol/B4: 7.07224  Sterimol/L: 17.182 
 
 Surface and Volume Properties
  Accessible surface: 616.121  Positive charged surface: 302.838  Negative charged surface: 302.212  Volume: 334
  Hydrophobic surface: 260.11  Hydrophilic surface: 356.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02465884
NCID-ZINC05488280