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MMsINC code: MMs01833733

Type: Neutral
Formula: C₂₁H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N1C(=O)CC(=O)N(Cc2ccc(OCC)cc2)C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O7S/c1-3-29-16-7-5-15(6-8-16)14-22-19(24)13-20(25)23(21(22)26)31(27,28)18-11-9-17(10-12-18)30-4-2/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0065 kcal/mol

Physical Properties
Molecular Weight: 446.48 g/mol	logS: -4.76776	SlogP: 2.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0503853	Sterimol/B1: 3.49713	Sterimol/B2: 4.08056	Sterimol/B3: 5.07838
Sterimol/B4: 5.65246	Sterimol/L: 22.6926

Surface and Volume Properties
Accessible surface: 702.064	Positive charged surface: 423.411	Negative charged surface: 278.653	Volume: 388.25
Hydrophobic surface: 507.343	Hydrophilic surface: 194.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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

MMs01833734
IBS-ZINC02328532