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PUBCHEM-ZINC05652598

 MMsINC code: MMs03338035
Type: Neutral
Formula: C14H13N3O6S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H13N3O6S/c1-9-3-5-12(8-14(9)17(20)21)24(22,23)15-13-6-4-11(16(18)19)7-10(13)2/h3-8,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.339 g/mol  logS: -4.94812  SlogP: 2.92064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239545  Sterimol/B1: 2.57802  Sterimol/B2: 4.48147  Sterimol/B3: 5.9975
  Sterimol/B4: 6.29358  Sterimol/L: 12.8022 
 
 Surface and Volume Properties
  Accessible surface: 517.842  Positive charged surface: 209.066  Negative charged surface: 308.776  Volume: 284.5
  Hydrophobic surface: 297.073  Hydrophilic surface: 220.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.