MMsINC Database Search


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MMsINC code: MMs00053433

Type: Neutral
Formula: C₉H₉F₃S

SMILES:

S(Cc1ccccc1)CC(F)(F)F

InChI:

InChI=1/C9H9F3S/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9886 kcal/mol

Physical Properties
Molecular Weight: 206.231 g/mol	logS: -3.43331	SlogP: 4.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0745944	Sterimol/B1: 2.56001	Sterimol/B2: 3.51522	Sterimol/B3: 3.61748
Sterimol/B4: 3.61793	Sterimol/L: 13.1451

Surface and Volume Properties
Accessible surface: 390.646	Positive charged surface: 173.618	Negative charged surface: 217.028	Volume: 175.375
Hydrophobic surface: 253.217	Hydrophilic surface: 137.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.