MMsINC Database Search


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

MMsINC code: MMs01481573

Type: Neutral
Formula: C₁₈H₁₇BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1ccc(OCC2OCCC2)cc1

InChI:

InChI=1/C18H17BrO5S/c19-17-8-7-16(25-17)15(20)11-24-18(21)12-3-5-13(6-4-12)23-10-14-2-1-9-22-14/h3-8,14H,1-2,9-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.935 kcal/mol

Physical Properties
Molecular Weight: 425.299 g/mol	logS: -5.81958	SlogP: 4.1081	Reactive groups: 0

Topological Properties
Globularity: 0.0138262	Sterimol/B1: 2.4561	Sterimol/B2: 3.08312	Sterimol/B3: 3.5742
Sterimol/B4: 7.03436	Sterimol/L: 22.4058

Surface and Volume Properties
Accessible surface: 662.344	Positive charged surface: 341.783	Negative charged surface: 320.561	Volume: 344.5
Hydrophobic surface: 571.153	Hydrophilic surface: 91.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.