MMsINC Database Search


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MMsINC code: MMs01501400

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1OC)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O5S/c1-3-27-16-8-10-17(11-9-16)28(24,25)22-14-12-21(13-15-22)20(23)18-6-4-5-7-19(18)26-2/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.422 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.70973	SlogP: 2.2406	Reactive groups: 0

Topological Properties
Globularity: 0.0887956	Sterimol/B1: 3.40371	Sterimol/B2: 4.17489	Sterimol/B3: 4.50507
Sterimol/B4: 7.49243	Sterimol/L: 18.5778

Surface and Volume Properties
Accessible surface: 668.602	Positive charged surface: 445.088	Negative charged surface: 223.514	Volume: 370.75
Hydrophobic surface: 553.032	Hydrophilic surface: 115.57

Pharmacophoric Properties
Hydrogen bond donors: 0	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.