MMsINC Database Search


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MMsINC code: MMs00787715

Type: Neutral
Formula: C₂₀H₁₆FN₃OS

SMILES:

s1cc(nc1/C(=C/Nc1ccc(F)cc1)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H16FN3OS/c1-2-25-18-9-3-14(4-10-18)19-13-26-20(24-19)15(11-22)12-23-17-7-5-16(21)6-8-17/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)=93.0693 kcal/mol

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

Topological Properties
Globularity: 0.00564547	Sterimol/B1: 2.42578	Sterimol/B2: 2.47033	Sterimol/B3: 4.62221
Sterimol/B4: 8.39262	Sterimol/L: 17.2353

Surface and Volume Properties
Accessible surface: 617.04	Positive charged surface: 290.54	Negative charged surface: 326.5	Volume: 339.25
Hydrophobic surface: 499.058	Hydrophilic surface: 117.982

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.