MMsINC Database Search


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MMsINC code: MMs02126785

Type: Neutral
Formula: C₁₆H₉F₃N₄S

SMILES:

s1cc(c2c1ncnc2-n1nc(cc1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C16H9F3N4S/c17-16(18,19)12-6-7-23(22-12)14-13-11(10-4-2-1-3-5-10)8-24-15(13)21-9-20-14/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.815 kcal/mol

Physical Properties
Molecular Weight: 346.336 g/mol	logS: -6.65369	SlogP: 4.8743	Reactive groups: 0

Topological Properties
Globularity: 0.165211	Sterimol/B1: 3.11536	Sterimol/B2: 3.65062	Sterimol/B3: 4.2812
Sterimol/B4: 5.78409	Sterimol/L: 11.8305

Surface and Volume Properties
Accessible surface: 473.37	Positive charged surface: 216.746	Negative charged surface: 252.665	Volume: 278.375
Hydrophobic surface: 291.329	Hydrophilic surface: 182.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.