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ASINEX-ZINC04833442

MMsINC code: MMs00376104

Type: Neutral
Formula: C15H15N3O6S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H15N3O6S/c1-10(19)16-11-3-6-13(7-4-11)25(22,23)17-14-8-5-12(18(20)21)9-15(14)24-2/h3-9,17H,1-2H3,(H,16,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.366 g/mol  logS: -4.09678  SlogP: 2.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209172  Sterimol/B1: 3.92499  Sterimol/B2: 4.69127  Sterimol/B3: 5.15767
  Sterimol/B4: 7.18977  Sterimol/L: 14.8768 
 
 Surface and Volume Properties
  Accessible surface: 574.875  Positive charged surface: 306.072  Negative charged surface: 268.803  Volume: 301.875
  Hydrophobic surface: 357.14  Hydrophilic surface: 217.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.