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NCID-ZINC04416134

 MMsINC code: MMs02386021
Type: Neutral
Formula: C16H11N3O9S2
SMILES:   S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc([N+](=O)[O-])cc1)c(S(O)(=O
)=O)ccc2
InChI:   InChI=1/C16H11N3O9S2/c20-16-14-9(2-1-3-12(14)29(23,24)25)8-13(30(26,27)28)15(16)18-17-10-4-6-11(7-5-10)19(21)22/h1-8,20H,(H,23,24,25)(H,26,27,28)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.408 g/mol  logS: -5.68398  SlogP: 2.231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116706  Sterimol/B1: 3.22312  Sterimol/B2: 3.3102  Sterimol/B3: 6.21694
  Sterimol/B4: 6.84328  Sterimol/L: 17.5195 
 
 Surface and Volume Properties
  Accessible surface: 610.808  Positive charged surface: 231.157  Negative charged surface: 368.791  Volume: 327.75
  Hydrophobic surface: 305.947  Hydrophilic surface: 304.861
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02386022
NCID-ZINC04416134