MMsINC Database Search


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MMsINC code: MMs02129090

Type: Neutral
Formula: C₁₂H₈BrFOS

SMILES:

Brc1cc(sc1C(=O)C)-c1ccc(F)cc1

InChI:

InChI=1/C12H8BrFOS/c1-7(15)12-10(13)6-11(16-12)8-2-4-9(14)5-3-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8475 kcal/mol

Physical Properties
Molecular Weight: 299.163 g/mol	logS: -5.28437	SlogP: 4.5193	Reactive groups: 0

Topological Properties
Globularity: 0.00604931	Sterimol/B1: 2.37454	Sterimol/B2: 2.37557	Sterimol/B3: 2.79175
Sterimol/B4: 6.65621	Sterimol/L: 13.9893

Surface and Volume Properties
Accessible surface: 444.378	Positive charged surface: 163.127	Negative charged surface: 281.251	Volume: 227.75
Hydrophobic surface: 415.53	Hydrophilic surface: 28.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.