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ASINEX-ZINC00839671

 MMsINC code: MMs00187531
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccc(OC)cc1)c1cc([N+](=O)[O-])ccc1)c1cc
ccc1
InChI:   InChI=1/C22H21N3O6S/c1-31-20-12-10-17(11-13-20)15-23-22(26)16-24(18-6-5-7-19(14-18)25(27)28)32(29,30)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.723 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: 0.0819891  Sterimol/B1: 4.30849  Sterimol/B2: 4.40242  Sterimol/B3: 6.58084
  Sterimol/B4: 7.35813  Sterimol/L: 17.7624 
 
 Surface and Volume Properties
  Accessible surface: 700.851  Positive charged surface: 378.129  Negative charged surface: 322.722  Volume: 400
  Hydrophobic surface: 518.361  Hydrophilic surface: 182.49
 
 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.