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MMsINC code: MMs01915272

Type: Tautomer
Formula: C₂₁H₂₃NO₆S

SMILES:

s1cccc1C1N(CCOCCO)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H23NO6S/c1-2-28-15-7-5-14(6-8-15)19(24)17-18(16-4-3-13-29-16)22(21(26)20(17)25)9-11-27-12-10-23/h3-8,13,18,23,25H,2,9-12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7811 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -3.98696	SlogP: 2.8295	Reactive groups: 1

Topological Properties
Globularity: 0.165732	Sterimol/B1: 2.46593	Sterimol/B2: 4.12386	Sterimol/B3: 5.53886
Sterimol/B4: 8.52183	Sterimol/L: 17.564

Surface and Volume Properties
Accessible surface: 671.029	Positive charged surface: 454.965	Negative charged surface: 216.064	Volume: 381.125
Hydrophobic surface: 491.466	Hydrophilic surface: 179.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01915270
IBS-ZINC05026852