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MMsINC code: MMs00057389

Type: Neutral
Formula: C₁₃H₈BrFOS

SMILES:

Brc1cc(sc1)\C=C\C(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H8BrFOS/c14-10-7-12(17-8-10)5-6-13(16)9-1-3-11(15)4-2-9/h1-8H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6097 kcal/mol

Physical Properties
Molecular Weight: 311.174 g/mol	logS: -5.15555	SlogP: 4.5458	Reactive groups: 1

Topological Properties
Globularity: 1.92132e-07	Sterimol/B1: 2.17964	Sterimol/B2: 2.19036	Sterimol/B3: 2.89291
Sterimol/B4: 5.33795	Sterimol/L: 16.3119

Surface and Volume Properties
Accessible surface: 472.671	Positive charged surface: 146.769	Negative charged surface: 325.902	Volume: 240.125
Hydrophobic surface: 438.74	Hydrophilic surface: 33.931

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.