MMsINC Database Search


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MMsINC code: MMs00168196

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H28N2O5S/c1-28-19-5-3-17(4-6-19)11-14-23-22(25)18-12-15-24(16-13-18)30(26,27)21-9-7-20(29-2)8-10-21/h3-10,18H,11-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5034 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -3.71	SlogP: 2.46337	Reactive groups: 0

Topological Properties
Globularity: 0.0324863	Sterimol/B1: 2.90881	Sterimol/B2: 3.34378	Sterimol/B3: 4.88659
Sterimol/B4: 4.95971	Sterimol/L: 25.1979

Surface and Volume Properties
Accessible surface: 740.453	Positive charged surface: 511.896	Negative charged surface: 228.558	Volume: 405.75
Hydrophobic surface: 626.546	Hydrophilic surface: 113.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.