MMsINC Database Search


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MMsINC code: MMs00684700

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1ccc(cc1C)C)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H21N3OS/c1-4-26-19-8-6-17(7-9-19)21-14-27-22(25-21)18(12-23)13-24-20-10-5-15(2)11-16(20)3/h5-11,13-14,24H,4H2,1-3H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.201 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -5.71738	SlogP: 5.80222	Reactive groups: 0

Topological Properties
Globularity: 0.00348723	Sterimol/B1: 2.50793	Sterimol/B2: 2.51124	Sterimol/B3: 4.5539
Sterimol/B4: 4.89053	Sterimol/L: 23.0871

Surface and Volume Properties
Accessible surface: 694.471	Positive charged surface: 377.331	Negative charged surface: 317.141	Volume: 373.25
Hydrophobic surface: 583.642	Hydrophilic surface: 110.829

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.