MMsINC Database Search


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MMsINC code: MMs00133387

Type: Ionized
Formula: C₁₆H₂₀NO₃S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C16H21NO3S/c18-15(10-21-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.544 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -5.78312	SlogP: 2.1559	Reactive groups: 0

Topological Properties
Globularity: 0.043243	Sterimol/B1: 2.81924	Sterimol/B2: 3.42894	Sterimol/B3: 3.90393
Sterimol/B4: 6.34516	Sterimol/L: 18.3383

Surface and Volume Properties
Accessible surface: 567.816	Positive charged surface: 347.968	Negative charged surface: 219.848	Volume: 296
Hydrophobic surface: 404.717	Hydrophilic surface: 163.099

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

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:

MMs00133386
ASINEX-ZINC00420796