MMsINC Database Search


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MMsINC code: MMs01266130

Type: Neutral
Formula: C₁₃H₉BrO₄S

SMILES:

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

InChI:

InChI=1/C13H9BrO4S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-1-3-9(15)4-2-8/h1-6,15H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9412 kcal/mol

Physical Properties
Molecular Weight: 341.181 g/mol	logS: -4.71223	SlogP: 3.2559	Reactive groups: 0

Topological Properties
Globularity: 0.00443792	Sterimol/B1: 2.31962	Sterimol/B2: 2.43004	Sterimol/B3: 2.54527
Sterimol/B4: 5.27551	Sterimol/L: 17.8627

Surface and Volume Properties
Accessible surface: 517.581	Positive charged surface: 208.92	Negative charged surface: 308.661	Volume: 258.25
Hydrophobic surface: 393.511	Hydrophilic surface: 124.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.