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ASINEX-ZINC00853210

 MMsINC code: MMs00193481
Type: Neutral
Formula: C22H22N4O7S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OC)cc1OC)c1ccccc1[N+](=O)
[O-]
InChI:   InChI=1/C22H22N4O7S/c1-32-17-9-10-18(20(12-17)33-2)25(15-22(27)24-14-16-6-5-11-23-13-16)34(30,31)21-8-4-3-7-19(21)26(28)29/h3-13H,14-15H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.505 g/mol  logS: -4.69562  SlogP: 2.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18849  Sterimol/B1: 2.50317  Sterimol/B2: 2.88485  Sterimol/B3: 7.0214
  Sterimol/B4: 11.1514  Sterimol/L: 16.4768 
 
 Surface and Volume Properties
  Accessible surface: 732.9  Positive charged surface: 474.04  Negative charged surface: 258.86  Volume: 420.75
  Hydrophobic surface: 573.458  Hydrophilic surface: 159.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.