MMsINC Database Search


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MMsINC code: MMs00053829

Type: Neutral
Formula: C₉H₇F₃OS

SMILES:

S(C(F)(F)F)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C9H7F3OS/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0354 kcal/mol

Physical Properties
Molecular Weight: 220.214 g/mol	logS: -3.8575	SlogP: 3.921	Reactive groups: 0

Topological Properties
Globularity: 0.0242215	Sterimol/B1: 2.6379	Sterimol/B2: 2.63824	Sterimol/B3: 3.83378
Sterimol/B4: 4.23434	Sterimol/L: 12.8546

Surface and Volume Properties
Accessible surface: 372.915	Positive charged surface: 130.74	Negative charged surface: 242.175	Volume: 174.125
Hydrophobic surface: 193.057	Hydrophilic surface: 179.858

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.