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NCID-ZINC04804160

 MMsINC code: MMs02408455
Type: Ionized
Formula: C20H12N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2c3c(ccc2O)cccc3)cc2c1cccc2S(=O)(=O)
[O-]
InChI:   InChI=1/C20H14N2O7S2/c23-17-9-8-12-4-1-2-5-14(12)20(17)22-21-13-10-16-15(19(11-13)31(27,28)29)6-3-7-18(16)30(24,25)26/h1-11,23H,(H,24,25,26)(H,27,28,29)/p-2/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.455 g/mol  logS: -6.91467  SlogP: 3.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150277  Sterimol/B1: 2.72741  Sterimol/B2: 3.46091  Sterimol/B3: 4.24109
  Sterimol/B4: 7.62641  Sterimol/L: 16.7312 
 
 Surface and Volume Properties
  Accessible surface: 627.901  Positive charged surface: 197.471  Negative charged surface: 410.437  Volume: 357.5
  Hydrophobic surface: 393.644  Hydrophilic surface: 234.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02408454
NCID-ZINC04804160