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MMsINC code: MMs01837785

Type: Neutral
Formula: C₁₇H₁₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1c2cc(OC)ccc2[nH]c1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O6S/c1-24-10-3-6-12(7-4-10)26(22,23)19-15-13-9-11(25-2)5-8-14(13)18-16(15)17(20)21/h3-9,18-19H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4679 kcal/mol

Physical Properties
Molecular Weight: 376.389 g/mol	logS: -3.5597	SlogP: 2.6841	Reactive groups: 0

Topological Properties
Globularity: 0.235952	Sterimol/B1: 2.26196	Sterimol/B2: 2.95304	Sterimol/B3: 6.84997
Sterimol/B4: 8.45523	Sterimol/L: 14.4085

Surface and Volume Properties
Accessible surface: 572.535	Positive charged surface: 363.806	Negative charged surface: 205.946	Volume: 320.125
Hydrophobic surface: 378.058	Hydrophilic surface: 194.477

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01837786
IBS-ZINC02342529