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ACROSORGANICS-ZINC04261859

 MMsINC code: MMs00016947
Type: Ionized
Formula: C16H10N2O8S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1)c(O)cc(S(=O)(=O)[O-]
)c2
InChI:   InChI=1/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)/p-2/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.394 g/mol  logS: -4.67484  SlogP: 2.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137999  Sterimol/B1: 3.34774  Sterimol/B2: 3.42009  Sterimol/B3: 4.29668
  Sterimol/B4: 6.50909  Sterimol/L: 17.8212 
 
 Surface and Volume Properties
  Accessible surface: 570.559  Positive charged surface: 184.769  Negative charged surface: 375.335  Volume: 314.375
  Hydrophobic surface: 310.024  Hydrophilic surface: 260.535
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00016946
ACROSORGANICS-ZINC04261859