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ENAMINE-ZINC04863880

 MMsINC code: MMs01558521
Type: Neutral
Formula: C19H16N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)NCc1cccnc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H16N4O5S/c24-19(21-13-14-3-2-10-20-12-14)15-6-8-16(9-7-15)22-29(27,28)18-5-1-4-17(11-18)23(25)26/h1-12,22H,13H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.426 g/mol  logS: -4.49284  SlogP: 2.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911305  Sterimol/B1: 4.00968  Sterimol/B2: 4.85773  Sterimol/B3: 5.3681
  Sterimol/B4: 5.50689  Sterimol/L: 18.0583 
 
 Surface and Volume Properties
  Accessible surface: 647.343  Positive charged surface: 339.568  Negative charged surface: 307.775  Volume: 351.625
  Hydrophobic surface: 418.784  Hydrophilic surface: 228.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.