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ASINEX-ZINC00870065

 MMsINC code: MMs00201337
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccc(OC)cc1)c1ccccc1)c1ccccc1[N+](=O)[O
-]
InChI:   InChI=1/C22H21N3O6S/c1-31-19-13-11-17(12-14-19)15-23-22(26)16-24(18-7-3-2-4-8-18)32(29,30)21-10-6-5-9-20(21)25(27)28/h2-14H,15-16H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.491 g/mol  logS: -5.90338  SlogP: 3.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925953  Sterimol/B1: 3.97789  Sterimol/B2: 5.03961  Sterimol/B3: 5.65873
  Sterimol/B4: 7.54493  Sterimol/L: 17.8168 
 
 Surface and Volume Properties
  Accessible surface: 698.213  Positive charged surface: 391.148  Negative charged surface: 307.065  Volume: 398.625
  Hydrophobic surface: 542.449  Hydrophilic surface: 155.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.