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PUBCHEM-ZINC01906294

 MMsINC code: MMs02829186
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1cc(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C16H16N2O5S/c1-3-13(19)17-15-14(16(20)23-4-2)12(9-24-15)10-6-5-7-11(8-10)18(21)22/h5-9H,3-4H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.68666  SlogP: 3.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045529  Sterimol/B1: 3.07488  Sterimol/B2: 3.65607  Sterimol/B3: 4.0165
  Sterimol/B4: 8.12393  Sterimol/L: 17.2246 
 
 Surface and Volume Properties
  Accessible surface: 581.247  Positive charged surface: 297.645  Negative charged surface: 283.602  Volume: 307.75
  Hydrophobic surface: 390.799  Hydrophilic surface: 190.448
 
 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.