MMsINC Database Search


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MMsINC code: MMs02877634

Type: Neutral
Formula: C₂₀H₁₃F₃O₃S

SMILES:

s1c(C(F)(F)F)c(cc1C(=O)COC(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H13F3O3S/c21-20(22,23)18-15(13-7-3-1-4-8-13)11-17(27-18)16(24)12-26-19(25)14-9-5-2-6-10-14/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0613 kcal/mol

Physical Properties
Molecular Weight: 390.381 g/mol	logS: -7.30838	SlogP: 5.7851	Reactive groups: 0

Topological Properties
Globularity: 0.0157756	Sterimol/B1: 2.83684	Sterimol/B2: 2.95311	Sterimol/B3: 3.08947
Sterimol/B4: 6.75249	Sterimol/L: 19.6761

Surface and Volume Properties
Accessible surface: 612.106	Positive charged surface: 260.224	Negative charged surface: 351.882	Volume: 327.5
Hydrophobic surface: 452.111	Hydrophilic surface: 159.995

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.