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PUBCHEM-ZINC01230731

 MMsINC code: MMs02790741
Type: Neutral
Formula: C22H28N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)N2CCCC2)c(cc1)C)c1cc(S(=O)(=O)N2CCCC
2)c(cc1)C
InChI:   InChI=1/C22H28N2O6S3/c1-17-7-9-19(15-21(17)32(27,28)23-11-3-4-12-23)31(25,26)20-10-8-18(2)22(16-20)33(29,30)24-13-5-6-14-24/h7-10,15-16H,3-6,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.672 g/mol  logS: -4.60225  SlogP: 2.70524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592776  Sterimol/B1: 2.44789  Sterimol/B2: 3.05283  Sterimol/B3: 6.06223
  Sterimol/B4: 6.27756  Sterimol/L: 20.7067 
 
 Surface and Volume Properties
  Accessible surface: 727.401  Positive charged surface: 417.897  Negative charged surface: 309.505  Volume: 433.75
  Hydrophobic surface: 557.387  Hydrophilic surface: 170.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.