MMsINC Database Search


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MMsINC code: MMs02210563

Type: Neutral
Formula: C₁₄H₉F₃OS

SMILES:

s1cccc1C(=O)\C=C\c1ccccc1C(F)(F)F

InChI:

InChI=1/C14H9F3OS/c15-14(16,17)11-5-2-1-4-10(11)7-8-12(18)13-6-3-9-19-13/h1-9H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9678 kcal/mol

Physical Properties
Molecular Weight: 282.285 g/mol	logS: -4.82673	SlogP: 4.9745	Reactive groups: 1

Topological Properties
Globularity: 0.00718829	Sterimol/B1: 2.56356	Sterimol/B2: 2.635	Sterimol/B3: 2.64111
Sterimol/B4: 6.27617	Sterimol/L: 14.6091

Surface and Volume Properties
Accessible surface: 467.942	Positive charged surface: 150.588	Negative charged surface: 317.354	Volume: 236.875
Hydrophobic surface: 338.997	Hydrophilic surface: 128.945

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.