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MMsINC code: MMs00449174

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(CC(NC(OC(C)(C)C)=O)C(O)=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C16H22N2O5S/c1-16(2,3)23-15(22)18-12(14(20)21)9-24-10-17-13(19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2123 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.45525	SlogP: 2.085	Reactive groups: 0

Topological Properties
Globularity: 0.0701946	Sterimol/B1: 2.56974	Sterimol/B2: 4.77536	Sterimol/B3: 5.3968
Sterimol/B4: 5.52101	Sterimol/L: 18.4539

Surface and Volume Properties
Accessible surface: 639.925	Positive charged surface: 387.644	Negative charged surface: 252.281	Volume: 329.125
Hydrophobic surface: 384.551	Hydrophilic surface: 255.374

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00449175
AURORAFEINCHEMIE-ZINC01869210