MMsINC Database Search


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MMsINC code: MMs02149797

Type: Neutral
Formula: C₂₀H₁₄F₃N₃O₂S₂

SMILES:

s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H14F3N3O2S2/c21-20(22,23)19-13-17(18-7-4-12-29-18)26(24-19)15-10-8-14(9-11-15)25-30(27,28)16-5-2-1-3-6-16/h1-13,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.719 kcal/mol

Physical Properties
Molecular Weight: 449.477 g/mol	logS: -6.42783	SlogP: 5.7319	Reactive groups: 0

Topological Properties
Globularity: 0.114328	Sterimol/B1: 2.31792	Sterimol/B2: 4.58401	Sterimol/B3: 6.38773
Sterimol/B4: 7.94611	Sterimol/L: 14.5888

Surface and Volume Properties
Accessible surface: 640.293	Positive charged surface: 257.929	Negative charged surface: 382.364	Volume: 360.625
Hydrophobic surface: 439.516	Hydrophilic surface: 200.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.