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NCID-ZINC04582929

MMsINC code: MMs02391973

Type: Ionized
Formula: C16H11N2O4S-
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2c1cccc2
InChI:   InChI=1/C16H12N2O4S/c19-16-13-9-5-4-8-12(13)15(23(20,21)22)10-14(16)18-17-11-6-2-1-3-7-11/h1-10,19H,(H,20,21,22)/p-1/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.34 g/mol  logS: -4.9152  SlogP: 3.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162931  Sterimol/B1: 2.6735  Sterimol/B2: 3.39588  Sterimol/B3: 4.73201
  Sterimol/B4: 5.90264  Sterimol/L: 16.1787 
 
 Surface and Volume Properties
  Accessible surface: 524.683  Positive charged surface: 212.858  Negative charged surface: 301.429  Volume: 278.375
  Hydrophobic surface: 395.425  Hydrophilic surface: 129.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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MMs02391972
NCID-ZINC04582929