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PUBCHEM-ZINC01967070

 MMsINC code: MMs02835195
Type: Neutral
Formula: C16H12N2O4S
SMILES:   S(=O)(=O)(\C(=C/c1cc([N+](=O)[O-])ccc1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C16H12N2O4S/c1-12-5-7-15(8-6-12)23(21,22)16(11-17)10-13-3-2-4-14(9-13)18(19)20/h2-10H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -5.50636  SlogP: 3.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825212  Sterimol/B1: 3.1381  Sterimol/B2: 3.26363  Sterimol/B3: 5.2456
  Sterimol/B4: 6.13675  Sterimol/L: 17.0738 
 
 Surface and Volume Properties
  Accessible surface: 542.279  Positive charged surface: 220.996  Negative charged surface: 321.283  Volume: 284.5
  Hydrophobic surface: 355.267  Hydrophilic surface: 187.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.