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PUBCHEM-ZINC01973699

 MMsINC code: MMs02836006
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C16H16N2O5S/c1-4-23-16(20)14-13(9(2)24-15(14)17-10(3)19)11-5-7-12(8-6-11)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)=85.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.79828  SlogP: 3.76682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10152  Sterimol/B1: 2.33531  Sterimol/B2: 2.52087  Sterimol/B3: 4.98374
  Sterimol/B4: 10.3283  Sterimol/L: 16.0621 
 
 Surface and Volume Properties
  Accessible surface: 586.386  Positive charged surface: 306.032  Negative charged surface: 280.354  Volume: 306.875
  Hydrophobic surface: 411.551  Hydrophilic surface: 174.835
 
 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.