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MMsINC code: MMs01849452

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4864 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.57684	SlogP: 0.98502	Reactive groups: 0

Topological Properties
Globularity: 0.137146	Sterimol/B1: 2.17563	Sterimol/B2: 3.30818	Sterimol/B3: 4.32097
Sterimol/B4: 8.40965	Sterimol/L: 14.8814

Surface and Volume Properties
Accessible surface: 589.167	Positive charged surface: 362.866	Negative charged surface: 226.301	Volume: 316.625
Hydrophobic surface: 389.089	Hydrophilic surface: 200.078

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01849453
IBS-ZINC02393649