MMsINC Database Search


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MMsINC code: MMs02174728

Type: Neutral
Formula: C₁₆H₁₁F₃N₄OS

SMILES:

s1cc(nc1-c1cnccc1C(F)(F)F)-c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C16H11F3N4OS/c17-16(18,19)12-5-6-21-7-11(12)15-22-13(8-25-15)9-1-3-10(4-2-9)14(20)23-24/h1-8,24H,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.708 kcal/mol

Physical Properties
Molecular Weight: 364.351 g/mol	logS: -5.2011	SlogP: 4.2969	Reactive groups: 0

Topological Properties
Globularity: 0.00357847	Sterimol/B1: 2.63224	Sterimol/B2: 2.64389	Sterimol/B3: 3.79356
Sterimol/B4: 5.30775	Sterimol/L: 17.3567

Surface and Volume Properties
Accessible surface: 545.426	Positive charged surface: 279.913	Negative charged surface: 265.513	Volume: 296
Hydrophobic surface: 307.396	Hydrophilic surface: 238.03

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.