MMsINC Database Search


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MMsINC code: MMs01764904

Type: Neutral
Formula: C₂₂H₁₆N₄OS

SMILES:

s1cc(nc1/C(=C\Nc1cc2c(nccc2)cc1)/C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C22H16N4OS/c1-27-19-7-4-15(5-8-19)21-14-28-22(26-21)17(12-23)13-25-18-6-9-20-16(11-18)3-2-10-24-20/h2-11,13-14,25H,1H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.019 kcal/mol

Physical Properties
Molecular Weight: 384.463 g/mol	logS: -5.34432	SlogP: 5.34348	Reactive groups: 0

Topological Properties
Globularity: 0.0009944	Sterimol/B1: 2.37478	Sterimol/B2: 2.37532	Sterimol/B3: 4.23964
Sterimol/B4: 5.31063	Sterimol/L: 23.1123

Surface and Volume Properties
Accessible surface: 666.35	Positive charged surface: 363.372	Negative charged surface: 297.693	Volume: 365.375
Hydrophobic surface: 545.28	Hydrophilic surface: 121.07

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

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Ions/Tautomers related molecules: no related molecules available.