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MMsINC code: MMs02520791

Type: Neutral
Formula: C₁₅H₂₄N₂O₂S

SMILES:

s1cccc1C(N1CCOCC1)C(NC(=O)C(C)C)C

InChI:

InChI=1/C15H24N2O2S/c1-11(2)15(18)16-12(3)14(13-5-4-10-20-13)17-6-8-19-9-7-17/h4-5,10-12,14H,6-9H2,1-3H3,(H,16,18)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.338 kcal/mol

Physical Properties
Molecular Weight: 296.435 g/mol	logS: -2.26516	SlogP: 2.3776	Reactive groups: 0

Topological Properties
Globularity: 0.127003	Sterimol/B1: 3.49224	Sterimol/B2: 3.59802	Sterimol/B3: 3.80426
Sterimol/B4: 7.52816	Sterimol/L: 14.3894

Surface and Volume Properties
Accessible surface: 529.048	Positive charged surface: 367.15	Negative charged surface: 161.897	Volume: 294.75
Hydrophobic surface: 434.326	Hydrophilic surface: 94.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02520792
NIH-ZINC00251461