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ASINEX-ZINC00891836

 MMsINC code: MMs00209893
Type: Neutral
Formula: C22H19N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)Cc1occc1)c1ccccc1[N+](=O
)[O-]
InChI:   InChI=1/C22H19N3O6S/c1-15-8-9-16-12-17(22(26)23-19(16)11-15)13-24(14-18-5-4-10-31-18)32(29,30)21-7-3-2-6-20(21)25(27)28/h2-12H,13-14H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.475 g/mol  logS: -6.7163  SlogP: 3.98922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101302  Sterimol/B1: 3.62207  Sterimol/B2: 3.67281  Sterimol/B3: 4.13366
  Sterimol/B4: 8.62114  Sterimol/L: 17.1975 
 
 Surface and Volume Properties
  Accessible surface: 633.246  Positive charged surface: 317.045  Negative charged surface: 316.202  Volume: 391.75
  Hydrophobic surface: 466.122  Hydrophilic surface: 167.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.