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ASINEX-ZINC00326727

 MMsINC code: MMs00119067
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O5S/c1-20-11-6-4-5-10(9-11)14-21(18,19)13-8-3-2-7-12(13)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282651  Sterimol/B1: 3.09918  Sterimol/B2: 4.35975  Sterimol/B3: 4.9349
  Sterimol/B4: 6.04791  Sterimol/L: 11.8857 
 
 Surface and Volume Properties
  Accessible surface: 477.468  Positive charged surface: 250.35  Negative charged surface: 227.118  Volume: 252.75
  Hydrophobic surface: 342.558  Hydrophilic surface: 134.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.