MMsINC Database Search


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MMsINC code: MMs02156302

Type: Neutral
Formula: C₁₈H₁₃F₃O₂S

SMILES:

s1cc(c2c1cccc2)CCOC(=O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H13F3O2S/c19-18(20,21)14-7-5-12(6-8-14)17(22)23-10-9-13-11-24-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9679 kcal/mol

Physical Properties
Molecular Weight: 350.36 g/mol	logS: -6.15296	SlogP: 5.63107	Reactive groups: 0

Topological Properties
Globularity: 0.0533835	Sterimol/B1: 2.51317	Sterimol/B2: 3.11304	Sterimol/B3: 4.48639
Sterimol/B4: 6.96136	Sterimol/L: 17.9388

Surface and Volume Properties
Accessible surface: 580.09	Positive charged surface: 244.921	Negative charged surface: 330.766	Volume: 300.375
Hydrophobic surface: 437.202	Hydrophilic surface: 142.888

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.