MMsINC Database Search


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MMsINC code: MMs01824233

Type: Neutral
Formula: C₂₀H₁₆FN₃OS

SMILES:

s1cc(nc1/C(=C\Nc1cc(F)ccc1)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H16FN3OS/c1-2-25-18-8-6-14(7-9-18)19-13-26-20(24-19)15(11-22)12-23-17-5-3-4-16(21)10-17/h3-10,12-13,23H,2H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2885 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -5.37797	SlogP: 5.32448	Reactive groups: 0

Topological Properties
Globularity: 0.00224541	Sterimol/B1: 2.37453	Sterimol/B2: 2.37596	Sterimol/B3: 4.68426
Sterimol/B4: 4.98305	Sterimol/L: 22.0013

Surface and Volume Properties
Accessible surface: 651.186	Positive charged surface: 325.06	Negative charged surface: 326.126	Volume: 342.375
Hydrophobic surface: 529.973	Hydrophilic surface: 121.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.