MMsINC Database Search


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MMsINC code: MMs02108200

Type: Neutral
Formula: C₁₅H₉F₃OS₂

SMILES:

S1C\C(=C/c2cc(ccc2)C(F)(F)F)\C(=O)c2ccsc12

InChI:

InChI=1/C15H9F3OS2/c16-15(17,18)11-3-1-2-9(7-11)6-10-8-21-14-12(13(10)19)4-5-20-14/h1-7H,8H2/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7436 kcal/mol

Physical Properties
Molecular Weight: 326.362 g/mol	logS: -6.1649	SlogP: 5.4504	Reactive groups: 1

Topological Properties
Globularity: 0.0338817	Sterimol/B1: 2.22622	Sterimol/B2: 2.55574	Sterimol/B3: 4.09273
Sterimol/B4: 5.96696	Sterimol/L: 15.721

Surface and Volume Properties
Accessible surface: 489.129	Positive charged surface: 162.648	Negative charged surface: 326.482	Volume: 259.5
Hydrophobic surface: 305.953	Hydrophilic surface: 183.176

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.