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MMsINC code: MMs01532927

Type: Neutral
Formula: C₁₆H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N1CC(O)CC1C(O)=O

InChI:

InChI=1/C16H22N2O6S/c1-3-17(4-2)25(23,24)13-7-5-6-11(8-13)15(20)18-10-12(19)9-14(18)16(21)22/h5-8,12,14,19H,3-4,9-10H2,1-2H3,(H,21,22)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9235 kcal/mol

Physical Properties
Molecular Weight: 370.426 g/mol	logS: -2.13691	SlogP: 0.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0628338	Sterimol/B1: 2.92073	Sterimol/B2: 2.99363	Sterimol/B3: 4.6496
Sterimol/B4: 6.77163	Sterimol/L: 16.2811

Surface and Volume Properties
Accessible surface: 583.644	Positive charged surface: 357.155	Negative charged surface: 226.49	Volume: 328
Hydrophobic surface: 332.329	Hydrophilic surface: 251.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01532928
ENAMINE-ZINC04197141