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PUBCHEM-ZINC02807603

 MMsINC code: MMs02931349
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(NC(=O)Cc2ccccc2[N+](=O)[O-])c(cc1CC)C(OC)=O
InChI:   InChI=1/C16H16N2O5S/c1-3-11-9-12(16(20)23-2)15(24-11)17-14(19)8-10-6-4-5-7-13(10)18(21)22/h4-7,9H,3,8H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.06847  SlogP: 3.18644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860845  Sterimol/B1: 2.43148  Sterimol/B2: 4.39229  Sterimol/B3: 4.43603
  Sterimol/B4: 9.42602  Sterimol/L: 15.49 
 
 Surface and Volume Properties
  Accessible surface: 584.965  Positive charged surface: 355.419  Negative charged surface: 229.546  Volume: 303.625
  Hydrophobic surface: 441.554  Hydrophilic surface: 143.411
 
 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.