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PUBCHEM-ZINC02827537

 MMsINC code: MMs02932954
Type: Neutral
Formula: C17H14N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChI:   InChI=1/C17H14N4O5S2/c1-11-3-2-4-14(15(11)21(23)24)16(22)19-12-5-7-13(8-6-12)28(25,26)20-17-18-9-10-27-17/h2-10H,1H3,(H,18,20)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.454 g/mol  logS: -5.43878  SlogP: 3.41282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316792  Sterimol/B1: 3.1358  Sterimol/B2: 4.06867  Sterimol/B3: 4.57892
  Sterimol/B4: 5.57224  Sterimol/L: 18.073 
 
 Surface and Volume Properties
  Accessible surface: 616.427  Positive charged surface: 296.475  Negative charged surface: 319.952  Volume: 338.25
  Hydrophobic surface: 409.607  Hydrophilic surface: 206.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.