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PUBCHEM-ZINC06078928

 MMsINC code: MMs03531798
Type: Neutral
Formula: C22H32N2O6S
SMILES:   S(=O)(=O)(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OCC(O)CN(C)C)cc1
InChI:   InChI=1/C22H32N2O6S/c1-23(2)13-17(25)15-29-19-5-9-21(10-6-19)31(27,28)22-11-7-20(8-12-22)30-16-18(26)14-24(3)4/h5-12,17-18,25-26H,13-16H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.572 g/mol  logS: -2.84089  SlogP: 1.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410502  Sterimol/B1: 3.01274  Sterimol/B2: 3.39152  Sterimol/B3: 5.5577
  Sterimol/B4: 8.95949  Sterimol/L: 23.3349 
 
 Surface and Volume Properties
  Accessible surface: 796.831  Positive charged surface: 577.479  Negative charged surface: 219.353  Volume: 432.625
  Hydrophobic surface: 638.492  Hydrophilic surface: 158.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs03531799
PUBCHEM-ZINC06078928