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MMsINC code: MMs00162893

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H18N2O5S/c21-17(14-5-2-1-3-6-14)19-9-11-20(12-10-19)26(24,25)16-8-4-7-15(13-16)18(22)23/h1-8,13H,9-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1238 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.25116	SlogP: 1.5315	Reactive groups: 0

Topological Properties
Globularity: 0.116099	Sterimol/B1: 3.30037	Sterimol/B2: 3.60785	Sterimol/B3: 5.471
Sterimol/B4: 6.32695	Sterimol/L: 16.9681

Surface and Volume Properties
Accessible surface: 590.156	Positive charged surface: 335.163	Negative charged surface: 254.993	Volume: 327
Hydrophobic surface: 406.228	Hydrophilic surface: 183.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00162894
ASINEX-ZINC00784159