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MMsINC code: MMs01251117

Type: Neutral
Formula: C₈H₆BrO₃S-

SMILES:

BrC(C(=O)c1sccc1)CC(=O)[O-]

InChI:

InChI=1/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8581 kcal/mol

Physical Properties
Molecular Weight: 262.103 g/mol	logS: -2.7282	SlogP: 1.2542	Reactive groups: 1

Topological Properties
Globularity: 0.0941352	Sterimol/B1: 2.5278	Sterimol/B2: 3.51618	Sterimol/B3: 4.39404
Sterimol/B4: 4.87375	Sterimol/L: 11.7726

Surface and Volume Properties
Accessible surface: 378.822	Positive charged surface: 121.474	Negative charged surface: 257.349	Volume: 186.125
Hydrophobic surface: 180.921	Hydrophilic surface: 197.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Ions/Tautomers related molecules

MMs01251118
ENAMINE-ZINC02451321