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AURORAFEINCHEMIE-ZINC03851737

 MMsINC code: MMs00457425
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(NC(C(OC)=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O6S/c1-23-15(18)14(11-7-3-2-4-8-11)16-24(21,22)13-10-6-5-9-12(13)17(19)20/h2-10,14,16H,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -4.18916  SlogP: 1.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203649  Sterimol/B1: 2.43434  Sterimol/B2: 4.08096  Sterimol/B3: 4.87673
  Sterimol/B4: 8.45948  Sterimol/L: 14.5447 
 
 Surface and Volume Properties
  Accessible surface: 526.903  Positive charged surface: 274.278  Negative charged surface: 252.625  Volume: 292.125
  Hydrophobic surface: 400.504  Hydrophilic surface: 126.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.