MMsINC Database Search


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MMsINC code: MMs02031408

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H20N2OS/c1-17-11-15(13-7-3-4-8-14(13)17)20-12-16(19)18-9-5-2-6-10-18/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9807 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.41092	SlogP: 3.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0237508	Sterimol/B1: 2.02282	Sterimol/B2: 2.88683	Sterimol/B3: 3.13265
Sterimol/B4: 7.33274	Sterimol/L: 16.6429

Surface and Volume Properties
Accessible surface: 545.827	Positive charged surface: 370.564	Negative charged surface: 169.699	Volume: 287.625
Hydrophobic surface: 470.322	Hydrophilic surface: 75.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.