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MMsINC code: MMs02865271

Type: Neutral
Formula: C₁₆H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NC(CCC(=O)N1CCOCC1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O6S/c1-12-2-4-13(5-3-12)25(22,23)17-14(16(20)21)6-7-15(19)18-8-10-24-11-9-18/h2-5,14,17H,6-11H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2487 kcal/mol

Physical Properties
Molecular Weight: 370.426 g/mol	logS: -2.13437	SlogP: 0.36552	Reactive groups: 0

Topological Properties
Globularity: 0.0623771	Sterimol/B1: 3.08228	Sterimol/B2: 4.30746	Sterimol/B3: 4.60541
Sterimol/B4: 4.68769	Sterimol/L: 18.4567

Surface and Volume Properties
Accessible surface: 601.277	Positive charged surface: 400.087	Negative charged surface: 201.191	Volume: 326.25
Hydrophobic surface: 416.128	Hydrophilic surface: 185.149

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02865272
PUBCHEM-ZINC02047126