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MMsINC code: MMs00093726

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1ncccc1C(O)=O

InChI:

InChI=1/C16H16N2O5S/c1-22-10-5-6-13(23-2)12(8-10)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.026 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.52599	SlogP: 2.5278	Reactive groups: 0

Topological Properties
Globularity: 0.016082	Sterimol/B1: 2.36132	Sterimol/B2: 2.55924	Sterimol/B3: 3.36529
Sterimol/B4: 9.1169	Sterimol/L: 16.5319

Surface and Volume Properties
Accessible surface: 596.294	Positive charged surface: 430.994	Negative charged surface: 165.301	Volume: 307.5
Hydrophobic surface: 419.781	Hydrophilic surface: 176.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00093727
ASINEX-ZINC00217970