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ACROSORGANICS-ZINC03846900

 MMsINC code: MMs00015248
Type: Neutral
Formula: C20H14N2O4S
SMILES:   S(O)(=O)(=O)c1c2c(cccc2)c(N=Nc2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C20H14N2O4S/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -6.72156  SlogP: 4.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00604052  Sterimol/B1: 2.54864  Sterimol/B2: 3.21155  Sterimol/B3: 3.23843
  Sterimol/B4: 7.47673  Sterimol/L: 16.3975 
 
 Surface and Volume Properties
  Accessible surface: 591.983  Positive charged surface: 263.408  Negative charged surface: 306.433  Volume: 326.75
  Hydrophobic surface: 451.453  Hydrophilic surface: 140.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs00015249
ACROSORGANICS-ZINC03846900