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ASINEX-ZINC00670559

MMsINC code: MMs00147498

Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H21N3O5S/c23-19(15-5-9-17(10-6-15)22(24)25)20-16-7-11-18(12-8-16)28(26,27)21-13-3-1-2-4-14-21/h5-12H,1-4,13-14H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.01458  SlogP: 3.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292119  Sterimol/B1: 2.59648  Sterimol/B2: 3.64999  Sterimol/B3: 3.88667
  Sterimol/B4: 5.34339  Sterimol/L: 20.8647 
 
 Surface and Volume Properties
  Accessible surface: 629.815  Positive charged surface: 335.241  Negative charged surface: 294.573  Volume: 354.625
  Hydrophobic surface: 463.321  Hydrophilic surface: 166.494
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.