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MMsINC code: MMs00482289

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(CCC(NC(=O)CN(C(OCc1ccccc1)=O)C)C(O)=O)C

InChI:

InChI=1/C16H22N2O5S/c1-18(16(22)23-11-12-6-4-3-5-7-12)10-14(19)17-13(15(20)21)8-9-24-2/h3-7,13H,8-11H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8621 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.8639	SlogP: 1.8439	Reactive groups: 0

Topological Properties
Globularity: 0.0744291	Sterimol/B1: 2.58365	Sterimol/B2: 2.99765	Sterimol/B3: 5.6644
Sterimol/B4: 8.03899	Sterimol/L: 18.5668

Surface and Volume Properties
Accessible surface: 657.821	Positive charged surface: 418.489	Negative charged surface: 239.332	Volume: 332.75
Hydrophobic surface: 461.793	Hydrophilic surface: 196.028

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00482290
BACHEM-ZINC01576180