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PUBCHEM-ZINC00710955

 MMsINC code: MMs02731969
Type: Neutral
Formula: C24H24N4O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1cc(NC(=O)c2ccc([N+](=O)[
O-])cc2)ccc1
InChI:   InChI=1/C24H24N4O6S/c1-3-27(4-2)35(33,34)22-10-5-7-18(15-22)24(30)26-20-9-6-8-19(16-20)25-23(29)17-11-13-21(14-12-17)28(31)32/h5-16H,3-4H2,1-2H3,(H,25,29)(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.544 g/mol  logS: -6.68307  SlogP: 4.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450792  Sterimol/B1: 2.41492  Sterimol/B2: 5.862  Sterimol/B3: 6.34009
  Sterimol/B4: 7.17527  Sterimol/L: 22.6584 
 
 Surface and Volume Properties
  Accessible surface: 777.679  Positive charged surface: 393.751  Negative charged surface: 383.928  Volume: 440.875
  Hydrophobic surface: 528.223  Hydrophilic surface: 249.456
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.