MMsINC Database Search


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

MMsINC code: MMs01322990

Type: Neutral
Formula: C₁₇H₁₅BrO₄S

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)c1ccc(SC)cc1OC

InChI:

InChI=1/C17H15BrO4S/c1-21-16-9-13(23-2)7-8-14(16)17(20)22-10-15(19)11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9639 kcal/mol

Physical Properties
Molecular Weight: 395.273 g/mol	logS: -6.02803	SlogP: 4.2193	Reactive groups: 0

Topological Properties
Globularity: 0.00593172	Sterimol/B1: 2.37728	Sterimol/B2: 2.37735	Sterimol/B3: 2.50792
Sterimol/B4: 8.32071	Sterimol/L: 19.5908

Surface and Volume Properties
Accessible surface: 612.9	Positive charged surface: 305.105	Negative charged surface: 307.795	Volume: 322.25
Hydrophobic surface: 499.822	Hydrophilic surface: 113.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.