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PUBCHEM-ZINC01124910

 MMsINC code: MMs02775184
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(OC)cc2
)cc1
InChI:   InChI=1/C22H21N3O6S/c1-31-21-12-7-17(15-20(21)25(27)28)22(26)24-18-8-10-19(11-9-18)32(29,30)23-14-13-16-5-3-2-4-6-16/h2-12,15,23H,13-14H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=105.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.491 g/mol  logS: -5.86283  SlogP: 3.37667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299794  Sterimol/B1: 3.1391  Sterimol/B2: 3.67656  Sterimol/B3: 3.8613
  Sterimol/B4: 9.07257  Sterimol/L: 20.601 
 
 Surface and Volume Properties
  Accessible surface: 740.531  Positive charged surface: 392.569  Negative charged surface: 347.963  Volume: 401.25
  Hydrophobic surface: 539.633  Hydrophilic surface: 200.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.