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PUBCHEM-ZINC04558428

 MMsINC code: MMs03133973
Type: Neutral
Formula: C21H20N2O4S2
SMILES:   S(=O)(=O)(N\C(=N/S(=O)(=O)c1ccc(cc1)C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H20N2O4S2/c1-16-8-12-19(13-9-16)28(24,25)22-21(18-6-4-3-5-7-18)23-29(26,27)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -6.66752  SlogP: 3.41744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206664  Sterimol/B1: 2.3001  Sterimol/B2: 3.18315  Sterimol/B3: 6.64758
  Sterimol/B4: 10.2013  Sterimol/L: 14.9252 
 
 Surface and Volume Properties
  Accessible surface: 650.895  Positive charged surface: 332.781  Negative charged surface: 318.115  Volume: 379.125
  Hydrophobic surface: 537.65  Hydrophilic surface: 113.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.