MMsINC Database Search


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MMsINC code: MMs02021504

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)=84.3511 kcal/mol

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

Topological Properties
Globularity: 0.0850621	Sterimol/B1: 3.39089	Sterimol/B2: 3.86985	Sterimol/B3: 5.46421
Sterimol/B4: 6.02709	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 559.937	Positive charged surface: 398.503	Negative charged surface: 161.434	Volume: 314.625
Hydrophobic surface: 471.144	Hydrophilic surface: 88.793

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

MMs02021505
IFLAB-ZINC04139252