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MMsINC code: MMs02782552

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1cc(ccc1)C)C

InChI:

InChI=1/C17H18N2O5S/c1-12-6-5-7-13(10-12)19(25(2,23)24)11-16(20)18-15-9-4-3-8-14(15)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.954 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.73819	SlogP: 2.09792	Reactive groups: 0

Topological Properties
Globularity: 0.0860728	Sterimol/B1: 2.06176	Sterimol/B2: 2.29441	Sterimol/B3: 4.99266
Sterimol/B4: 9.52093	Sterimol/L: 14.9617

Surface and Volume Properties
Accessible surface: 583.356	Positive charged surface: 319.37	Negative charged surface: 263.985	Volume: 318.5
Hydrophobic surface: 415.752	Hydrophilic surface: 167.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02782553
PUBCHEM-ZINC01171242