MMsINC Database Search


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MMsINC code: MMs01510808

Type: Neutral
Formula: C₂₀H₂₂BrNO₆S

SMILES:

Brc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(cc2)C)cc1

InChI:

InChI=1/C20H22BrNO6S/c1-15-2-3-16(14-19(15)29(24,25)22-8-10-26-11-9-22)20(23)28-13-12-27-18-6-4-17(21)5-7-18/h2-7,14H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.856 kcal/mol

Physical Properties
Molecular Weight: 484.367 g/mol	logS: -5.06723	SlogP: 3.01422	Reactive groups: 0

Topological Properties
Globularity: 0.0341002	Sterimol/B1: 2.48074	Sterimol/B2: 3.53129	Sterimol/B3: 3.98308
Sterimol/B4: 7.00825	Sterimol/L: 21.7245

Surface and Volume Properties
Accessible surface: 709.007	Positive charged surface: 401.559	Negative charged surface: 307.448	Volume: 393.5
Hydrophobic surface: 602.011	Hydrophilic surface: 106.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.