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IBS-ZINC00318711

 MMsINC code: MMs01734802
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1NC(=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H13N3O5S/c1-10(18)15-11-6-2-3-7-12(11)16-23(21,22)14-9-5-4-8-13(14)17(19)20/h2-9,16H,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.0464  SlogP: 2.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10679  Sterimol/B1: 3.39046  Sterimol/B2: 3.5897  Sterimol/B3: 4.73035
  Sterimol/B4: 6.83527  Sterimol/L: 14.6006 
 
 Surface and Volume Properties
  Accessible surface: 512.454  Positive charged surface: 239.288  Negative charged surface: 273.166  Volume: 274.25
  Hydrophobic surface: 342.975  Hydrophilic surface: 169.479
 
 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.