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ENAMINE-ZINC04416663

MMsINC code: MMs01539239

Type: Neutral
Formula: C16H12N2O4S
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2c3c(cccc3)c(O)cc2)cc1
InChI:   InChI=1/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.84368  SlogP: 3.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0087647  Sterimol/B1: 2.50286  Sterimol/B2: 2.54203  Sterimol/B3: 3.08903
  Sterimol/B4: 7.54974  Sterimol/L: 16.5425 
 
 Surface and Volume Properties
  Accessible surface: 545.061  Positive charged surface: 249.737  Negative charged surface: 284.253  Volume: 276.375
  Hydrophobic surface: 379.007  Hydrophilic surface: 166.054
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01539240
ENAMINE-ZINC04416663