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MMsINC code: MMs00014276

Type: Ionized
Formula: C₈H₄BrClNO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0672 kcal/mol

Physical Properties
Molecular Weight: 325.546 g/mol	logS: -3.75383	SlogP: 2.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0281985	Sterimol/B1: 3.04116	Sterimol/B2: 3.04116	Sterimol/B3: 4.46907
Sterimol/B4: 5.88384	Sterimol/L: 12.8046

Surface and Volume Properties
Accessible surface: 416.213	Positive charged surface: 94.8722	Negative charged surface: 316.777	Volume: 204.625
Hydrophobic surface: 243.396	Hydrophilic surface: 172.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs00014275
ACROSORGANICS-ZINC02559005