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NCID-ZINC04523148

 MMsINC code: MMs02389640
Type: Neutral
Formula: C16H12N4O9S2
SMILES:   S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc([N+](=O)[O-])cc1)c(N)cc(S(
O)(=O)=O)c2
InChI:   InChI=1/C16H12N4O9S2/c17-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)19-18-9-1-3-10(4-2-9)20(22)23/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.423 g/mol  logS: -5.40486  SlogP: 1.8132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109632  Sterimol/B1: 2.98204  Sterimol/B2: 3.30422  Sterimol/B3: 3.40546
  Sterimol/B4: 8.34044  Sterimol/L: 19.4413 
 
 Surface and Volume Properties
  Accessible surface: 629.232  Positive charged surface: 251.076  Negative charged surface: 368.137  Volume: 341.5
  Hydrophobic surface: 253.253  Hydrophilic surface: 375.979
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02389641
NCID-ZINC04523148