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PUBCHEM-ZINC03193700

 MMsINC code: MMs03006826
Type: Neutral
Formula: C19H15N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C19H15N3O5S/c23-19(14-10-12-15(13-11-14)22(24)25)20-17-8-4-5-9-18(17)21-28(26,27)16-6-2-1-3-7-16/h1-13,21H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.411 g/mol  logS: -5.80694  SlogP: 3.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965205  Sterimol/B1: 2.42127  Sterimol/B2: 3.13435  Sterimol/B3: 6.4724
  Sterimol/B4: 8.2491  Sterimol/L: 16.5386 
 
 Surface and Volume Properties
  Accessible surface: 606.714  Positive charged surface: 262.238  Negative charged surface: 344.476  Volume: 338.75
  Hydrophobic surface: 420.672  Hydrophilic surface: 186.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.