MMsINC Database Search


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MMsINC code: MMs00527273

Type: Neutral
Formula: C₁₇H₂₃N₃O₆S

SMILES:

S(=O)(=O)(NCC(=O)N1CCOCC1)c1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C17H23N3O6S/c21-16(19-5-9-25-10-6-19)13-18-27(23,24)15-3-1-14(2-4-15)17(22)20-7-11-26-12-8-20/h1-4,18H,5-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7886 kcal/mol

Physical Properties
Molecular Weight: 397.452 g/mol	logS: -1.91254	SlogP: -0.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0652782	Sterimol/B1: 2.50738	Sterimol/B2: 4.73284	Sterimol/B3: 5.52586
Sterimol/B4: 6.22819	Sterimol/L: 18.2827

Surface and Volume Properties
Accessible surface: 630.357	Positive charged surface: 451.34	Negative charged surface: 179.017	Volume: 345.875
Hydrophobic surface: 455.733	Hydrophilic surface: 174.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.