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MMsINC code: MMs00749247

Type: Neutral
Formula: C₁₇H₁₁BrO₂S

SMILES:

Brc1sc(c(-c2ccccc2)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H11BrO2S/c18-16-14(17(19)20)13(11-7-3-1-4-8-11)15(21-16)12-9-5-2-6-10-12/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.44 kcal/mol

Physical Properties
Molecular Weight: 359.243 g/mol	logS: -7.23124	SlogP: 5.5428	Reactive groups: 0

Topological Properties
Globularity: 0.14962	Sterimol/B1: 2.55957	Sterimol/B2: 3.31004	Sterimol/B3: 3.71852
Sterimol/B4: 9.90613	Sterimol/L: 13.012

Surface and Volume Properties
Accessible surface: 519.714	Positive charged surface: 221.375	Negative charged surface: 298.34	Volume: 292.125
Hydrophobic surface: 444.867	Hydrophilic surface: 74.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00749248
CHEMBRIDGE-ZINC03000203