MMsINC Database Search


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

MMsINC code: MMs01862835

Type: Neutral
Formula: C₁₆H₁₁BrO₅S

SMILES:

Brc1cc(ccc1)\C=C\1/Oc2c(ccc(OS(=O)(=O)C)c2)C/1=O

InChI:

InChI=1/C16H11BrO5S/c1-23(19,20)22-12-5-6-13-14(9-12)21-15(16(13)18)8-10-3-2-4-11(17)7-10/h2-9H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.157 kcal/mol

Physical Properties
Molecular Weight: 395.229 g/mol	logS: -5.91235	SlogP: 3.4037	Reactive groups: 1

Topological Properties
Globularity: 0.0320761	Sterimol/B1: 2.32446	Sterimol/B2: 3.32181	Sterimol/B3: 3.39748
Sterimol/B4: 5.93228	Sterimol/L: 17.824

Surface and Volume Properties
Accessible surface: 554.766	Positive charged surface: 232.126	Negative charged surface: 322.64	Volume: 294.75
Hydrophobic surface: 448.401	Hydrophilic surface: 106.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.