MMsINC Database Search


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MMsINC code: MMs02546615

Type: Neutral
Formula: C₉H₇F₃OS

SMILES:

S(C)c1ccccc1C(=O)C(F)(F)F

InChI:

InChI=1/C9H7F3OS/c1-14-7-5-3-2-4-6(7)8(13)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)=74.005 kcal/mol

Physical Properties
Molecular Weight: 220.214 g/mol	logS: -3.79418	SlogP: 3.5734	Reactive groups: 0

Topological Properties
Globularity: 0.0345837	Sterimol/B1: 2.6347	Sterimol/B2: 2.64115	Sterimol/B3: 2.74789
Sterimol/B4: 6.15631	Sterimol/L: 10.4339

Surface and Volume Properties
Accessible surface: 368.954	Positive charged surface: 138.763	Negative charged surface: 230.191	Volume: 173.75
Hydrophobic surface: 208.238	Hydrophilic surface: 160.716

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.