MMsINC Database Search


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MMsINC code: MMs00363797

Type: Neutral
Formula: C₁₆H₉F₃OS

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1cc(ccc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5205 kcal/mol

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

Topological Properties
Globularity: 0.0502302	Sterimol/B1: 2.3092	Sterimol/B2: 3.11591	Sterimol/B3: 4.23944
Sterimol/B4: 5.94879	Sterimol/L: 14.1285

Surface and Volume Properties
Accessible surface: 481.049	Positive charged surface: 190.08	Negative charged surface: 290.969	Volume: 253.875
Hydrophobic surface: 323.866	Hydrophilic surface: 157.183

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.