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MMsINC code: MMs00859317

Type: Neutral
Formula: C₁₉H₁₆N₂O₆S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1C(OCC)=O)c1ncccc1C(O)=O

InChI:

InChI=1/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5595 kcal/mol

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -4.44625	SlogP: 2.3807	Reactive groups: 0

Topological Properties
Globularity: 0.208478	Sterimol/B1: 2.40684	Sterimol/B2: 4.00676	Sterimol/B3: 5.28477
Sterimol/B4: 9.71921	Sterimol/L: 13.9754

Surface and Volume Properties
Accessible surface: 626.323	Positive charged surface: 395.505	Negative charged surface: 230.818	Volume: 344.625
Hydrophobic surface: 429.205	Hydrophilic surface: 197.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00859318
CHEMDIV-ZINC00938447