MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00145189

Type: Neutral
Formula: C₂₀H₂₆N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc(C)c(OC)cc2)CC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C20H26N2O6S2/c1-15-13-17(5-7-19(15)27-3)29(23,24)21-9-11-22(12-10-21)30(25,26)18-6-8-20(28-4)16(2)14-18/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2872 kcal/mol

Physical Properties
Molecular Weight: 454.568 g/mol	logS: -3.57688	SlogP: 2.01584	Reactive groups: 0

Topological Properties
Globularity: 0.037158	Sterimol/B1: 2.22936	Sterimol/B2: 4.09687	Sterimol/B3: 4.62061
Sterimol/B4: 7.06206	Sterimol/L: 21.5637

Surface and Volume Properties
Accessible surface: 703.083	Positive charged surface: 474.628	Negative charged surface: 228.455	Volume: 402.625
Hydrophobic surface: 590.437	Hydrophilic surface: 112.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.