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MMsINC code: MMs01824103

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

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

InChI:

InChI=1/C21H19N3OS/c1-3-25-19-10-6-16(7-11-19)20-14-26-21(24-20)17(12-22)13-23-18-8-4-15(2)5-9-18/h4-11,13-14,23H,3H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.77 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.55691	SlogP: 5.4938	Reactive groups: 0

Topological Properties
Globularity: 0.00278233	Sterimol/B1: 2.37583	Sterimol/B2: 2.51241	Sterimol/B3: 4.28324
Sterimol/B4: 5.2788	Sterimol/L: 23.0873

Surface and Volume Properties
Accessible surface: 670.38	Positive charged surface: 358.528	Negative charged surface: 311.852	Volume: 357.375
Hydrophobic surface: 550.267	Hydrophilic surface: 120.113

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.