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PUBCHEM-ZINC00371355

 MMsINC code: MMs02665675
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(NC(=O)c2cccc([N+](=O)[O-])c2C)c(cc1C)C(OCC)=O
InChI:   InChI=1/C16H16N2O5S/c1-4-23-16(20)12-8-9(2)24-15(12)17-14(19)11-6-5-7-13(10(11)3)18(21)22/h5-8H,4H2,1-3H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.29291  SlogP: 3.70214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105377  Sterimol/B1: 2.37117  Sterimol/B2: 2.54515  Sterimol/B3: 2.68463
  Sterimol/B4: 9.07662  Sterimol/L: 16.9066 
 
 Surface and Volume Properties
  Accessible surface: 588.703  Positive charged surface: 318.028  Negative charged surface: 270.676  Volume: 304.75
  Hydrophobic surface: 444.121  Hydrophilic surface: 144.582
 
 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.