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IBS-ZINC02198133

 MMsINC code: MMs01799565
Type: Neutral
Formula: C22H17N5O2S3
SMILES:   s1cc(nc1/C(=C\Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C22H17N5O2S3/c1-15-2-4-16(5-3-15)20-14-31-21(26-20)17(12-23)13-25-18-6-8-19(9-7-18)32(28,29)27-22-24-10-11-30-22/h2-11,13-14,25H,1H3,(H,24,27)/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.609 g/mol  logS: -6.31253  SlogP: 5.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241667  Sterimol/B1: 3.54507  Sterimol/B2: 4.42495  Sterimol/B3: 5.596
  Sterimol/B4: 5.7347  Sterimol/L: 21.3976 
 
 Surface and Volume Properties
  Accessible surface: 748.712  Positive charged surface: 353.942  Negative charged surface: 394.77  Volume: 413
  Hydrophobic surface: 545.625  Hydrophilic surface: 203.087
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.