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ALFAAESAR-ZINC04411270

 MMsINC code: MMs00024808
Type: Ionized
Formula: C20H12N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2c3c(cccc3)c(S(=O)(=O)[O-])cc2)c(O)c
2c1cccc2
InChI:   InChI=1/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/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)=96.1275 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: 0.0106221  Sterimol/B1: 2.64054  Sterimol/B2: 2.65511  Sterimol/B3: 3.53273
  Sterimol/B4: 7.72026  Sterimol/L: 17.9137 
 
 Surface and Volume Properties
  Accessible surface: 631.702  Positive charged surface: 200.928  Negative charged surface: 410.464  Volume: 361.375
  Hydrophobic surface: 396.062  Hydrophilic surface: 235.64
 
 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:


MMs00024807
ALFAAESAR-ZINC04411270