MMsINC Database Search


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MMsINC code: MMs02151108

Type: Neutral
Formula: C₁₆H₉F₆N₃O₂S₂

SMILES:

s1nnc(c1)-c1ccc(NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1

InChI:

InChI=1/C16H9F6N3O2S2/c17-15(18,19)10-5-11(16(20,21)22)7-13(6-10)29(26,27)24-12-3-1-9(2-4-12)14-8-28-25-23-14/h1-8,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6826 kcal/mol

Physical Properties
Molecular Weight: 453.387 g/mol	logS: -6.24927	SlogP: 5.6665	Reactive groups: 0

Topological Properties
Globularity: 0.19367	Sterimol/B1: 2.8078	Sterimol/B2: 4.02897	Sterimol/B3: 5.93451
Sterimol/B4: 6.36891	Sterimol/L: 15.7539

Surface and Volume Properties
Accessible surface: 586.242	Positive charged surface: 198.642	Negative charged surface: 387.6	Volume: 321.375
Hydrophobic surface: 262.444	Hydrophilic surface: 323.798

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.