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MMsINC code: MMs02228433

Type: Neutral
Formula: C₈H₈BrNO₂S

SMILES:

Br\C(\S(=O)(=O)N)=C/c1ccccc1

InChI:

InChI=1/C8H8BrNO2S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1077 kcal/mol

Physical Properties
Molecular Weight: 262.127 g/mol	logS: -3.27639	SlogP: 1.7773	Reactive groups: 0

Topological Properties
Globularity: 0.0493022	Sterimol/B1: 2.48549	Sterimol/B2: 3.47148	Sterimol/B3: 3.82626
Sterimol/B4: 4.3187	Sterimol/L: 12.1378

Surface and Volume Properties
Accessible surface: 390.873	Positive charged surface: 165.632	Negative charged surface: 225.241	Volume: 186.75
Hydrophobic surface: 261.645	Hydrophilic surface: 129.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02228434
NCID-ZINC01567386