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ENAMINE-ZINC03577162

 MMsINC code: MMs01516150
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NNC(=C)c1ccc(O)cc1
InChI:   InChI=1/C19H17N3O4S2/c1-13(14-8-10-15(23)11-9-14)20-21-19(24)16-5-2-3-6-17(16)22-28(25,26)18-7-4-12-27-18/h2-12,20,22-23H,1H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.82288  SlogP: 3.1598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848406  Sterimol/B1: 3.61351  Sterimol/B2: 4.06816  Sterimol/B3: 5.05237
  Sterimol/B4: 7.33618  Sterimol/L: 17.2396 
 
 Surface and Volume Properties
  Accessible surface: 644.747  Positive charged surface: 299.414  Negative charged surface: 345.333  Volume: 358
  Hydrophobic surface: 444.396  Hydrophilic surface: 200.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.