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PUBCHEM-ZINC00448483

 MMsINC code: MMs02685540
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H16N2O5S/c1-11(2)22-14-9-5-3-7-12(14)16-23(20,21)15-10-6-4-8-13(15)17(18)19/h3-11,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -4.54175  SlogP: 3.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996532  Sterimol/B1: 2.66553  Sterimol/B2: 3.38668  Sterimol/B3: 5.18501
  Sterimol/B4: 6.77623  Sterimol/L: 14.6451 
 
 Surface and Volume Properties
  Accessible surface: 531.919  Positive charged surface: 267.761  Negative charged surface: 264.158  Volume: 288.375
  Hydrophobic surface: 364.759  Hydrophilic surface: 167.16
 
 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.