MMsINC Database Search


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MMsINC code: MMs00812459

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cc(nc1/C(=C/Nc1ccccc1)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H17N3OS/c1-2-24-18-10-8-15(9-11-18)19-14-25-20(23-19)16(12-21)13-22-17-6-4-3-5-7-17/h3-11,13-14,22H,2H2,1H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2418 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.08299	SlogP: 5.18538	Reactive groups: 0

Topological Properties
Globularity: 0.00563171	Sterimol/B1: 2.42498	Sterimol/B2: 2.46961	Sterimol/B3: 4.39715
Sterimol/B4: 8.36438	Sterimol/L: 17.2293

Surface and Volume Properties
Accessible surface: 621.565	Positive charged surface: 309.191	Negative charged surface: 312.375	Volume: 335.625
Hydrophobic surface: 502.657	Hydrophilic surface: 118.908

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.