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ASINEX-ZINC00839667

 MMsINC code: MMs00187530
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1cc([N+](=O)[O-])ccc1)c1cccc
c1
InChI:   InChI=1/C22H21N3O6S/c1-31-21-13-6-5-8-17(21)15-23-22(26)16-24(18-9-7-10-19(14-18)25(27)28)32(29,30)20-11-3-2-4-12-20/h2-14H,15-16H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=109.652 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: 0.112167  Sterimol/B1: 2.84189  Sterimol/B2: 4.50906  Sterimol/B3: 5.89082
  Sterimol/B4: 9.76001  Sterimol/L: 15.1258 
 
 Surface and Volume Properties
  Accessible surface: 704.036  Positive charged surface: 384.417  Negative charged surface: 319.619  Volume: 404.375
  Hydrophobic surface: 530.094  Hydrophilic surface: 173.942
 
 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.