MMsINC Database Search


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MMsINC code: MMs01824222

Type: Neutral
Formula: C₂₀H₁₆FN₃OS

SMILES:

s1cc(nc1/C(=C\Nc1ccccc1F)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H16FN3OS/c1-2-25-16-9-7-14(8-10-16)19-13-26-20(24-19)15(11-22)12-23-18-6-4-3-5-17(18)21/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)=103.294 kcal/mol

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

Topological Properties
Globularity: 0.00224632	Sterimol/B1: 2.37443	Sterimol/B2: 2.37605	Sterimol/B3: 4.5114
Sterimol/B4: 4.95268	Sterimol/L: 21.9978

Surface and Volume Properties
Accessible surface: 650.09	Positive charged surface: 327.051	Negative charged surface: 323.039	Volume: 341
Hydrophobic surface: 531.28	Hydrophilic surface: 118.81

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.