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MMsINC code: MMs01849453

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)[O-])C)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O5S/c1-11-3-5-14(6-4-11)24(22,23)18-9-7-13(8-10-18)15(19)17-12(2)16(20)21/h3-6,12-13H,7-10H2,1-2H3,(H,17,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9087 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -2.83729	SlogP: -0.34968	Reactive groups: 0

Topological Properties
Globularity: 0.16257	Sterimol/B1: 1.969	Sterimol/B2: 3.64798	Sterimol/B3: 3.95615
Sterimol/B4: 8.48238	Sterimol/L: 14.4252

Surface and Volume Properties
Accessible surface: 576.306	Positive charged surface: 338.125	Negative charged surface: 238.18	Volume: 319.875
Hydrophobic surface: 383.643	Hydrophilic surface: 192.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01849452
IBS-ZINC02393649