MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01915266

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.889 kcal/mol

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

Topological Properties
Globularity: 0.234976	Sterimol/B1: 5.33067	Sterimol/B2: 5.47859	Sterimol/B3: 5.62596
Sterimol/B4: 6.46678	Sterimol/L: 15.0259

Surface and Volume Properties
Accessible surface: 677.352	Positive charged surface: 423.973	Negative charged surface: 253.38	Volume: 384.875
Hydrophobic surface: 489.585	Hydrophilic surface: 187.767

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01915267
IBS-ZINC05026851