MMsINC Database Search


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MMsINC code: MMs00060720

Type: Neutral
Formula: C₁₆H₉F₃OS

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccccc1C(F)(F)F

InChI:

InChI=1/C16H9F3OS/c17-16(18,19)12-7-3-1-5-10(12)9-14-15(20)11-6-2-4-8-13(11)21-14/h1-9H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4021 kcal/mol

Physical Properties
Molecular Weight: 306.307 g/mol	logS: -5.66014	SlogP: 5.3464	Reactive groups: 1

Topological Properties
Globularity: 0.0498525	Sterimol/B1: 2.35585	Sterimol/B2: 2.48738	Sterimol/B3: 3.83819
Sterimol/B4: 6.35735	Sterimol/L: 14.2229

Surface and Volume Properties
Accessible surface: 476.141	Positive charged surface: 191.896	Negative charged surface: 284.246	Volume: 254.5
Hydrophobic surface: 321.548	Hydrophilic surface: 154.593

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.