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PUBCHEM-ZINC06146708

 MMsINC code: MMs03563403
Type: Neutral
Formula: C22H22N2O4S2
SMILES:   S(=O)(=O)(N\C(=N\S(=O)(=O)c1ccc(cc1)C)\c1ccc(cc1)C)c1ccc(cc1
)C
InChI:   InChI=1/C22H22N2O4S2/c1-16-4-10-19(11-5-16)22(23-29(25,26)20-12-6-17(2)7-13-20)24-30(27,28)21-14-8-18(3)9-15-21/h4-15H,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -7.14144  SlogP: 3.72586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941902  Sterimol/B1: 2.00466  Sterimol/B2: 3.55804  Sterimol/B3: 3.98634
  Sterimol/B4: 12.8047  Sterimol/L: 18.3434 
 
 Surface and Volume Properties
  Accessible surface: 716.903  Positive charged surface: 376.731  Negative charged surface: 340.172  Volume: 398.25
  Hydrophobic surface: 621.126  Hydrophilic surface: 95.777
 
 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.