MMsINC Database Search


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MMsINC code: MMs02161411

Type: Neutral
Formula: C₁₇H₁₁F₃O₃S

SMILES:

s1c(ccc1C#CCOC(=O)c1ccc(cc1)C(F)(F)F)C(=O)C

InChI:

InChI=1/C17H11F3O3S/c1-11(21)15-9-8-14(24-15)3-2-10-23-16(22)12-4-6-13(7-5-12)17(18,19)20/h4-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.362 kcal/mol

Physical Properties
Molecular Weight: 352.332 g/mol	logS: -5.79116	SlogP: 4.48951	Reactive groups: 0

Topological Properties
Globularity: 0.00655983	Sterimol/B1: 2.08517	Sterimol/B2: 2.37497	Sterimol/B3: 2.81583
Sterimol/B4: 7.541	Sterimol/L: 18.7831

Surface and Volume Properties
Accessible surface: 599.933	Positive charged surface: 241.107	Negative charged surface: 358.826	Volume: 295.875
Hydrophobic surface: 385.953	Hydrophilic surface: 213.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.