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MMsINC code: MMs00233461

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1C(Nc2ccc(cc2)C(O)=O)C(=O)N(c2cc(ccc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-3-2-4-13(9-10)19-15(20)14(24-17(19)23)18-12-7-5-11(6-8-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2014 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.97982	SlogP: 3.33122	Reactive groups: 0

Topological Properties
Globularity: 0.0357434	Sterimol/B1: 2.05735	Sterimol/B2: 2.93185	Sterimol/B3: 4.44354
Sterimol/B4: 6.40571	Sterimol/L: 18.0241

Surface and Volume Properties
Accessible surface: 576.856	Positive charged surface: 285.889	Negative charged surface: 290.967	Volume: 299
Hydrophobic surface: 349.878	Hydrophilic surface: 226.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00233462
ASINEX-ZINC01232456