MMsINC Database Search


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MMsINC code: MMs00730710

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1cc(C(=O)NCCCN2CCCC2=O)c(-c2ccccc2)c1C

InChI:

InChI=1/C19H22N2O2S/c1-14-18(15-7-3-2-4-8-15)16(13-24-14)19(23)20-10-6-12-21-11-5-9-17(21)22/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1092 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.42541	SlogP: 3.46582	Reactive groups: 0

Topological Properties
Globularity: 0.0450056	Sterimol/B1: 3.26247	Sterimol/B2: 3.45706	Sterimol/B3: 4.28116
Sterimol/B4: 7.55094	Sterimol/L: 16.9929

Surface and Volume Properties
Accessible surface: 619.397	Positive charged surface: 388.892	Negative charged surface: 230.505	Volume: 334.625
Hydrophobic surface: 551.606	Hydrophilic surface: 67.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.