MMsINC Database Search


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MMsINC code: MMs02525673

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCCCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-24-16-9-11-17(12-10-16)25(22,23)19-14-13-18(21)20-15-7-5-3-2-4-6-8-15/h9-12,15,19H,2-8,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4357 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.82931	SlogP: 2.5927	Reactive groups: 0

Topological Properties
Globularity: 0.0716651	Sterimol/B1: 2.33729	Sterimol/B2: 4.09568	Sterimol/B3: 4.22511
Sterimol/B4: 9.05459	Sterimol/L: 16.0878

Surface and Volume Properties
Accessible surface: 645.629	Positive charged surface: 444.884	Negative charged surface: 200.745	Volume: 349.5
Hydrophobic surface: 514.031	Hydrophilic surface: 131.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.