MMsINC Database Search


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MMsINC code: MMs02021509

Type: Neutral
Formula: C₁₆H₂₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C16H26N2O2S/c1-12(2)11-15(19)17-13(3)16(14-5-4-10-21-14)18-6-8-20-9-7-18/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,17,19)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.89 kcal/mol

Physical Properties
Molecular Weight: 310.462 g/mol	logS: -3.09383	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.141686	Sterimol/B1: 3.35267	Sterimol/B2: 3.46269	Sterimol/B3: 4.69391
Sterimol/B4: 6.98641	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 555.915	Positive charged surface: 388.456	Negative charged surface: 167.459	Volume: 311.625
Hydrophobic surface: 461.844	Hydrophilic surface: 94.071

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

MMs02021510
IFLAB-ZINC04139256