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CHEMDIV-ZINC01116752

 MMsINC code: MMs00862986
Type: Neutral
Formula: C20H26N2O6S2
SMILES:   S(=O)(=O)(N1CC(N(S(=O)(=O)c2ccc(OC)cc2)CC1C)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2O6S2/c1-15-13-22(30(25,26)20-11-7-18(28-4)8-12-20)16(2)14-21(15)29(23,24)19-9-5-17(27-3)6-10-19/h5-12,15-16H,13-14H2,1-4H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.568 g/mol  logS: -3.91036  SlogP: 2.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199973  Sterimol/B1: 2.39274  Sterimol/B2: 4.28335  Sterimol/B3: 6.46059
  Sterimol/B4: 9.33609  Sterimol/L: 14.0902 
 
 Surface and Volume Properties
  Accessible surface: 665.955  Positive charged surface: 421.819  Negative charged surface: 244.136  Volume: 397.75
  Hydrophobic surface: 515.743  Hydrophilic surface: 150.212
 
 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.