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IBS-ZINC01834072

 MMsINC code: MMs01778306
Type: Neutral
Formula: C24H36N2O4S
SMILES:   S(=O)(=O)(N(CC(O)CN(CC(C)C)CC(C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H36N2O4S/c1-19(2)15-25(16-20(3)4)17-22(27)18-26(21-11-13-23(30-5)14-12-21)31(28,29)24-9-7-6-8-10-24/h6-14,19-20,22,27H,15-18H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.628 g/mol  logS: -4.32953  SlogP: 3.8654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109352  Sterimol/B1: 3.52123  Sterimol/B2: 4.72956  Sterimol/B3: 5.58968
  Sterimol/B4: 8.84418  Sterimol/L: 15.0891 
 
 Surface and Volume Properties
  Accessible surface: 732.66  Positive charged surface: 478.385  Negative charged surface: 254.275  Volume: 447.375
  Hydrophobic surface: 582.018  Hydrophilic surface: 150.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01778307
IBS-ZINC01834072