MMsINC Database Search


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MMsINC code: MMs01823132

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1cc(ccc1C)C)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H21N3OS/c1-4-26-19-9-7-17(8-10-19)21-14-27-22(25-21)18(12-23)13-24-20-11-15(2)5-6-16(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)=107.112 kcal/mol

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

Topological Properties
Globularity: 0.00375671	Sterimol/B1: 2.50839	Sterimol/B2: 2.51204	Sterimol/B3: 5.06212
Sterimol/B4: 5.19485	Sterimol/L: 22.0022

Surface and Volume Properties
Accessible surface: 699.12	Positive charged surface: 381.034	Negative charged surface: 318.086	Volume: 376.75
Hydrophobic surface: 587.635	Hydrophilic surface: 111.485

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.