MMsINC Database Search


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MMsINC code: MMs01718005

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)Cc2cc3OCCOc3cc2)ccc1

InChI:

InChI=1/C20H24N2O5S/c1-3-22(4-2)28(24,25)17-7-5-6-16(14-17)21-20(23)13-15-8-9-18-19(12-15)27-11-10-26-18/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3638 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.23392	SlogP: 2.66947	Reactive groups: 0

Topological Properties
Globularity: 0.0732498	Sterimol/B1: 2.75917	Sterimol/B2: 3.16793	Sterimol/B3: 5.76104
Sterimol/B4: 6.33822	Sterimol/L: 18.923

Surface and Volume Properties
Accessible surface: 664.597	Positive charged surface: 444.092	Negative charged surface: 220.506	Volume: 370.125
Hydrophobic surface: 513.458	Hydrophilic surface: 151.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.