MMsINC Database Search


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MMsINC code: MMs00145864

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1C)C)C

InChI:

InChI=1/C20H24N2O5S/c1-5-27-20(24)16-7-9-17(10-8-16)21-19(23)13-22(28(4,25)26)18-11-6-14(2)12-15(18)3/h6-12H,5,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6955 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.6382	SlogP: 2.88484	Reactive groups: 0

Topological Properties
Globularity: 0.0795266	Sterimol/B1: 3.79453	Sterimol/B2: 4.53353	Sterimol/B3: 4.75547
Sterimol/B4: 6.97587	Sterimol/L: 19.0968

Surface and Volume Properties
Accessible surface: 680.174	Positive charged surface: 408.348	Negative charged surface: 271.826	Volume: 376.625
Hydrophobic surface: 537.358	Hydrophilic surface: 142.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.