MMsINC Database Search


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MMsINC code: MMs01239682

Type: Neutral
Formula: C₁₆H₉F₃O₄S

SMILES:

S1c2c(OC1=O)c(cc(OC(=O)C)c2)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H9F3O4S/c1-8(20)22-11-6-12(14-13(7-11)24-15(21)23-14)9-3-2-4-10(5-9)16(17,18)19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2591 kcal/mol

Physical Properties
Molecular Weight: 354.304 g/mol	logS: -6.60972	SlogP: 5.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0891722	Sterimol/B1: 2.81774	Sterimol/B2: 3.31097	Sterimol/B3: 4.27989
Sterimol/B4: 9.20235	Sterimol/L: 14.2491

Surface and Volume Properties
Accessible surface: 538.931	Positive charged surface: 205.965	Negative charged surface: 328.517	Volume: 274.75
Hydrophobic surface: 281.287	Hydrophilic surface: 257.644

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.