MMsINC Database Search


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MMsINC code: MMs00555674

Type: Neutral
Formula: C₁₅H₁₀F₄OS

SMILES:

s1cccc1C(=O)\C=C(/C(F)(F)C(F)F)\c1ccccc1

InChI:

InChI=1/C15H10F4OS/c16-14(17)15(18,19)11(10-5-2-1-3-6-10)9-12(20)13-7-4-8-21-13/h1-9,14H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.918 kcal/mol

Physical Properties
Molecular Weight: 314.302 g/mol	logS: -5.01122	SlogP: 5.7546	Reactive groups: 1

Topological Properties
Globularity: 0.0947442	Sterimol/B1: 2.3826	Sterimol/B2: 3.36106	Sterimol/B3: 3.44113
Sterimol/B4: 8.71063	Sterimol/L: 13.0098

Surface and Volume Properties
Accessible surface: 488.494	Positive charged surface: 186.473	Negative charged surface: 302.021	Volume: 253.875
Hydrophobic surface: 355.483	Hydrophilic surface: 133.011

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.