MMsINC Database Search


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MMsINC code: MMs00765537

Type: Neutral
Formula: C₁₆H₈F₃N₃S

SMILES:

s1c2c(nc1/C(=C/c1cccnc1)/C#N)cc(cc2)C(F)(F)F

InChI:

InChI=1/C16H8F3N3S/c17-16(18,19)12-3-4-14-13(7-12)22-15(23-14)11(8-20)6-10-2-1-5-21-9-10/h1-7,9H/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8488 kcal/mol

Physical Properties
Molecular Weight: 331.321 g/mol	logS: -4.33446	SlogP: 5.08578	Reactive groups: 0

Topological Properties
Globularity: 0.0119797	Sterimol/B1: 2.097	Sterimol/B2: 3.40543	Sterimol/B3: 3.46058
Sterimol/B4: 5.43267	Sterimol/L: 17.3836

Surface and Volume Properties
Accessible surface: 520.938	Positive charged surface: 235.902	Negative charged surface: 285.037	Volume: 272.75
Hydrophobic surface: 319.386	Hydrophilic surface: 201.552

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.