MMsINC Database Search


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MMsINC code: MMs00146071

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1c(cccc1C)C)C

InChI:

InChI=1/C20H24N2O5S/c1-5-27-20(24)16-9-11-17(12-10-16)21-18(23)13-22(28(4,25)26)19-14(2)7-6-8-15(19)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)=133.355 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.32475	SlogP: 2.88484	Reactive groups: 0

Topological Properties
Globularity: 0.0865188	Sterimol/B1: 3.83122	Sterimol/B2: 3.87003	Sterimol/B3: 4.27092
Sterimol/B4: 6.19981	Sterimol/L: 19.1719

Surface and Volume Properties
Accessible surface: 657.566	Positive charged surface: 390.949	Negative charged surface: 266.617	Volume: 370.75
Hydrophobic surface: 517.683	Hydrophilic surface: 139.883

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.