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NCID-ZINC03954003

 MMsINC code: MMs02382137
Type: Ionized
Formula: C20H12N2O8S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1c3c(ccc1)cccc3)c(O)cc(S(=O)
(=O)[O-])c2
InChI:   InChI=1/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/p-2/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.454 g/mol  logS: -6.55272  SlogP: 3.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182857  Sterimol/B1: 2.75303  Sterimol/B2: 2.76537  Sterimol/B3: 3.37095
  Sterimol/B4: 8.8491  Sterimol/L: 18.2 
 
 Surface and Volume Properties
  Accessible surface: 625.437  Positive charged surface: 211.657  Negative charged surface: 393.772  Volume: 365.375
  Hydrophobic surface: 367.296  Hydrophilic surface: 258.141
 
 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: 0
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Parent related molecule:


MMs02382136
NCID-ZINC03954003