MMsINC Database Search


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MMsINC code: MMs02905474

Type: Neutral
Formula: C₁₇H₁₀F₆OS

SMILES:

S(\C=C\C(=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C17H10F6OS/c18-16(19,20)12-8-13(17(21,22)23)10-14(9-12)25-7-6-15(24)11-4-2-1-3-5-11/h1-10H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8131 kcal/mol

Physical Properties
Molecular Weight: 376.32 g/mol	logS: -6.8912	SlogP: 6.8359	Reactive groups: 1

Topological Properties
Globularity: 0.0625742	Sterimol/B1: 3.9436	Sterimol/B2: 3.95576	Sterimol/B3: 4.9777
Sterimol/B4: 5.04796	Sterimol/L: 17.0363

Surface and Volume Properties
Accessible surface: 578.16	Positive charged surface: 169.447	Negative charged surface: 408.713	Volume: 293.75
Hydrophobic surface: 302.179	Hydrophilic surface: 275.981

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.