MMsINC Database Search


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MMsINC code: MMs00048246

Type: Neutral
Formula: C₈H₇F₃OS

SMILES:

SCc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8507 kcal/mol

Physical Properties
Molecular Weight: 208.203 g/mol	logS: -3.53623	SlogP: 3.7013	Reactive groups: 1

Topological Properties
Globularity: 0.0521781	Sterimol/B1: 2.45606	Sterimol/B2: 2.77673	Sterimol/B3: 3.59869
Sterimol/B4: 4.85187	Sterimol/L: 12.5268

Surface and Volume Properties
Accessible surface: 367.403	Positive charged surface: 149.33	Negative charged surface: 218.073	Volume: 162.625
Hydrophobic surface: 189.511	Hydrophilic surface: 177.892

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.