MMsINC Database Search


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MMsINC code: MMs00268621

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CCCC)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C19H20N2OS/c1-3-4-13-23-19-20-16-11-7-6-10-15(16)18(22)21(19)17-12-8-5-9-14(17)2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.373 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -6.16183	SlogP: 5.17622	Reactive groups: 0

Topological Properties
Globularity: 0.118194	Sterimol/B1: 4.15382	Sterimol/B2: 4.29932	Sterimol/B3: 6.94794
Sterimol/B4: 7.25655	Sterimol/L: 14.5538

Surface and Volume Properties
Accessible surface: 587.555	Positive charged surface: 365.099	Negative charged surface: 222.456	Volume: 319
Hydrophobic surface: 519.143	Hydrophilic surface: 68.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.