MMsINC Database Search


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MMsINC code: MMs00252689

Type: Neutral
Formula: C₁₉H₁₆F₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C19H16F6N4O2S/c20-18(21,22)12-5-6-16-15(11-12)26-27-29(16)13-7-9-28(10-8-13)32(30,31)17-4-2-1-3-14(17)19(23,24)25/h1-6,11,13H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0125 kcal/mol

Physical Properties
Molecular Weight: 478.417 g/mol	logS: -5.42405	SlogP: 5.2132	Reactive groups: 0

Topological Properties
Globularity: 0.0393296	Sterimol/B1: 2.80541	Sterimol/B2: 3.37562	Sterimol/B3: 3.92047
Sterimol/B4: 6.47772	Sterimol/L: 19.0854

Surface and Volume Properties
Accessible surface: 634.754	Positive charged surface: 248.4	Negative charged surface: 386.353	Volume: 363.625
Hydrophobic surface: 358.332	Hydrophilic surface: 276.422

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.