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MMsINC code: MMs00482290

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6232 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -3.12435	SlogP: 0.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0537883	Sterimol/B1: 3.40497	Sterimol/B2: 3.52077	Sterimol/B3: 4.13767
Sterimol/B4: 7.90875	Sterimol/L: 18.1419

Surface and Volume Properties
Accessible surface: 646.584	Positive charged surface: 385.754	Negative charged surface: 260.83	Volume: 334.625
Hydrophobic surface: 447.091	Hydrophilic surface: 199.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00482289
BACHEM-ZINC01576180