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CHEMDIV-ZINC03017881

 MMsINC code: MMs00902508
Type: Neutral
Formula: C22H20N2O6S5
SMILES:   s1cccc1CNS(=O)(=O)c1cc(S(=O)(=O)c2cc(S(=O)(=O)NCc3sccc3)ccc2
)ccc1
InChI:   InChI=1/C22H20N2O6S5/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-14,23-24H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.74 g/mol  logS: -6.17453  SlogP: 4.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652353  Sterimol/B1: 2.097  Sterimol/B2: 2.52567  Sterimol/B3: 6.15842
  Sterimol/B4: 9.12654  Sterimol/L: 22.051 
 
 Surface and Volume Properties
  Accessible surface: 812.259  Positive charged surface: 320.815  Negative charged surface: 491.444  Volume: 458.5
  Hydrophobic surface: 586.842  Hydrophilic surface: 225.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.