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ACROSORGANICS-ZINC04261794

 MMsINC code: MMs00016873
Type: Ionized
Formula: C16H9N3O10S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc([N+](=O)[O-])cc1)c(O)cc
(S(=O)(=O)[O-])c2
InChI:   InChI=1/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)/p-2/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.391 g/mol  logS: -5.46507  SlogP: 2.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252781  Sterimol/B1: 3.3991  Sterimol/B2: 3.40445  Sterimol/B3: 3.40829
  Sterimol/B4: 7.1593  Sterimol/L: 19.0543 
 
 Surface and Volume Properties
  Accessible surface: 606.123  Positive charged surface: 170.648  Negative charged surface: 425.219  Volume: 335.75
  Hydrophobic surface: 262.882  Hydrophilic surface: 343.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 6  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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Parent related molecule:


MMs00016872
ACROSORGANICS-ZINC04261794