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ASINEX-ZINC04833227

 MMsINC code: MMs00376076
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   S(=O)(=O)(NN\C(=N/S(=O)(=O)c1ccccc1)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17N3O4S2/c23-27(24,17-12-6-2-7-13-17)21-19(16-10-4-1-5-11-16)20-22-28(25,26)18-14-8-3-9-15-18/h1-15,22H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -5.69961  SlogP: 2.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952628  Sterimol/B1: 2.56298  Sterimol/B2: 3.69356  Sterimol/B3: 3.94955
  Sterimol/B4: 10.2457  Sterimol/L: 16.9964 
 
 Surface and Volume Properties
  Accessible surface: 658.685  Positive charged surface: 318.336  Negative charged surface: 340.349  Volume: 356.75
  Hydrophobic surface: 530.302  Hydrophilic surface: 128.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.