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NCID-ZINC04804173

 MMsINC code: MMs02408469
Type: Ionized
Formula: C23H16N3O5S-
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(NC(=O)c3ccccc3)c2)c(O)c1N=Nc1ccccc
1
InChI:   InChI=1/C23H17N3O5S/c27-22-19-12-11-18(24-23(28)15-7-3-1-4-8-15)13-16(19)14-20(32(29,30)31)21(22)26-25-17-9-5-2-6-10-17/h1-14,27H,(H,24,28)(H,29,30,31)/p-1/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.463 g/mol  logS: -6.88519  SlogP: 5.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139446  Sterimol/B1: 2.90976  Sterimol/B2: 3.95587  Sterimol/B3: 4.84935
  Sterimol/B4: 5.37035  Sterimol/L: 22.5776 
 
 Surface and Volume Properties
  Accessible surface: 699.944  Positive charged surface: 304.888  Negative charged surface: 383.616  Volume: 387.375
  Hydrophobic surface: 538.824  Hydrophilic surface: 161.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02408468
NCID-ZINC04804173