MMsINC Database Search


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MMsINC code: MMs02362444

Type: Ionized
Formula: C₁₆H₂₂NO₃S-

SMILES:

S(C(CC)(C(=O)[O-])c1ccccc1)C(CCCC)C(=O)N

InChI:

InChI=1/C16H23NO3S/c1-3-5-11-13(14(17)18)21-16(4-2,15(19)20)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H2,17,18)(H,19,20)/p-1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8547 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -4.97357	SlogP: 2.1306	Reactive groups: 0

Topological Properties
Globularity: 0.129269	Sterimol/B1: 2.45155	Sterimol/B2: 4.3328	Sterimol/B3: 4.44371
Sterimol/B4: 8.33516	Sterimol/L: 14.9107

Surface and Volume Properties
Accessible surface: 536.426	Positive charged surface: 322.5	Negative charged surface: 213.925	Volume: 305.875
Hydrophobic surface: 352.794	Hydrophilic surface: 183.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02362443
NCID-ZINC01751956