MMsINC Database Search


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MMsINC code: MMs02021505

Type: Ionized
Formula: C₁₆H₂₇N₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)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)/p+1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7276 kcal/mol

Physical Properties
Molecular Weight: 311.47 g/mol	logS: -3.06944	SlogP: 1.3506	Reactive groups: 0

Topological Properties
Globularity: 0.175151	Sterimol/B1: 3.56231	Sterimol/B2: 3.72721	Sterimol/B3: 4.97286
Sterimol/B4: 7.17465	Sterimol/L: 14.5363

Surface and Volume Properties
Accessible surface: 559.795	Positive charged surface: 400.554	Negative charged surface: 159.241	Volume: 320.125
Hydrophobic surface: 450.982	Hydrophilic surface: 108.813

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

search links for this molecule:

Parent related molecule:

MMs02021504
IFLAB-ZINC04139252