MMsINC Database Search


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MMsINC code: MMs01369047

Type: Neutral
Formula: C₂₀H₁₉F₃N₂O₅S

SMILES:

S(=O)(=O)(N(CC=C)c1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(OCC(=O)NC)=O

InChI:

InChI=1/C20H19F3N2O5S/c1-3-10-25(16-8-5-7-15(12-16)20(21,22)23)31(28,29)17-9-4-6-14(11-17)19(27)30-13-18(26)24-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.15 kcal/mol

Physical Properties
Molecular Weight: 456.441 g/mol	logS: -5.22938	SlogP: 3.301	Reactive groups: 0

Topological Properties
Globularity: 0.0667956	Sterimol/B1: 3.17292	Sterimol/B2: 5.15746	Sterimol/B3: 5.68062
Sterimol/B4: 5.9908	Sterimol/L: 20.2021

Surface and Volume Properties
Accessible surface: 683.755	Positive charged surface: 352.88	Negative charged surface: 330.875	Volume: 378
Hydrophobic surface: 392.478	Hydrophilic surface: 291.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.