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IFLAB-ZINC04478918

 MMsINC code: MMs02052392
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1cccc1C1(CCOCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N2O4S/c19-15(17-12-3-5-13(6-4-12)18(20)21)16(7-9-22-10-8-16)14-2-1-11-23-14/h1-6,11H,7-10H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.45738  SlogP: 3.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177657  Sterimol/B1: 2.40389  Sterimol/B2: 3.57433  Sterimol/B3: 4.03596
  Sterimol/B4: 8.18562  Sterimol/L: 14.2053 
 
 Surface and Volume Properties
  Accessible surface: 527.083  Positive charged surface: 271.277  Negative charged surface: 255.806  Volume: 288.875
  Hydrophobic surface: 422.887  Hydrophilic surface: 104.196
 
 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.