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PUBCHEM-ZINC02749254

 MMsINC code: MMs02916249
Type: Neutral
Formula: C22H30N2O6S2
SMILES:   S(=O)(=O)(N1CC(N(S(=O)(=O)c2ccc(OCC)cc2)CC1C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C22H30N2O6S2/c1-5-29-19-7-11-21(12-8-19)31(25,26)23-15-18(4)24(16-17(23)3)32(27,28)22-13-9-20(10-14-22)30-6-2/h7-14,17-18H,5-6,15-16H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.622 g/mol  logS: -4.56478  SlogP: 2.9562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430102  Sterimol/B1: 3.32017  Sterimol/B2: 3.42521  Sterimol/B3: 5.34194
  Sterimol/B4: 5.49231  Sterimol/L: 23.6414 
 
 Surface and Volume Properties
  Accessible surface: 749.508  Positive charged surface: 458.725  Negative charged surface: 290.784  Volume: 433.375
  Hydrophobic surface: 560.438  Hydrophilic surface: 189.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.