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NCID-ZINC04706244

 MMsINC code: MMs02394874
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1[N+](=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H18N2O4S/c1-16(2,3)12-8-10-13(11-9-12)23(21,22)17-14-6-4-5-7-15(14)18(19)20/h4-11,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -5.85653  SlogP: 3.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197671  Sterimol/B1: 4.2105  Sterimol/B2: 4.87284  Sterimol/B3: 5.37741
  Sterimol/B4: 5.45983  Sterimol/L: 12.9351 
 
 Surface and Volume Properties
  Accessible surface: 531.563  Positive charged surface: 262.553  Negative charged surface: 269.01  Volume: 297.375
  Hydrophobic surface: 339.465  Hydrophilic surface: 192.098
 
 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.