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MMsINC code: MMs00014275

Type: Neutral
Formula: C₈H₅BrClNO₄S

SMILES:

Brc1cc2c([nH]cc2OS(O)(=O)=O)cc1Cl

InChI:

InChI=1/C8H5BrClNO4S/c9-5-1-4-7(2-6(5)10)11-3-8(4)15-16(12,13)14/h1-3,11H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1144 kcal/mol

Physical Properties
Molecular Weight: 326.554 g/mol	logS: -3.68231	SlogP: 2.1997	Reactive groups: 0

Topological Properties
Globularity: 0.0583023	Sterimol/B1: 2.43151	Sterimol/B2: 3.35609	Sterimol/B3: 3.90797
Sterimol/B4: 5.69036	Sterimol/L: 12.3528

Surface and Volume Properties
Accessible surface: 421.99	Positive charged surface: 128.954	Negative charged surface: 289.466	Volume: 206.125
Hydrophobic surface: 248.256	Hydrophilic surface: 173.734

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00014276
ACROSORGANICS-ZINC02559005