MMsINC Database Search


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MMsINC code: MMs02999386

Type: Neutral
Formula: C₁₆H₈ClF₆N₃O₂S

SMILES:

Clc1cc(cnc1-c1cn(S(=O)(=O)c2cc(ccc2)C(F)(F)F)nc1)C(F)(F)F

InChI:

InChI=1/C16H8ClF6N3O2S/c17-13-5-11(16(21,22)23)7-24-14(13)9-6-25-26(8-9)29(27,28)12-3-1-2-10(4-12)15(18,19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.234 kcal/mol

Physical Properties
Molecular Weight: 455.766 g/mol	logS: -5.74631	SlogP: 5.4961	Reactive groups: 0

Topological Properties
Globularity: 0.0788593	Sterimol/B1: 2.55491	Sterimol/B2: 4.49087	Sterimol/B3: 4.56392
Sterimol/B4: 7.27034	Sterimol/L: 17.2147

Surface and Volume Properties
Accessible surface: 600.086	Positive charged surface: 177.027	Negative charged surface: 423.06	Volume: 317.5
Hydrophobic surface: 291.849	Hydrophilic surface: 308.237

Pharmacophoric Properties
Hydrogen bond donors: 0	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.