MMsINC Database Search


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MMsINC code: MMs00145188

Type: Neutral
Formula: C₂₀H₂₆N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4919 kcal/mol

Physical Properties
Molecular Weight: 454.568 g/mol	logS: -3.91036	SlogP: 2.1792	Reactive groups: 0

Topological Properties
Globularity: 0.0364696	Sterimol/B1: 2.54721	Sterimol/B2: 3.40916	Sterimol/B3: 4.69688
Sterimol/B4: 5.32493	Sterimol/L: 23.7012

Surface and Volume Properties
Accessible surface: 724.358	Positive charged surface: 451.088	Negative charged surface: 273.271	Volume: 403.875
Hydrophobic surface: 557.054	Hydrophilic surface: 167.304

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

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Ions/Tautomers related molecules: no related molecules available.