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MMsINC code: MMs00234455

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-10-6-8-11(9-7-10)19-15(20)14(24-17(19)23)18-13-5-3-2-4-12(13)16(21)22/h2-9,14,18H,1H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0829 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.24027	SlogP: 1.99652	Reactive groups: 0

Topological Properties
Globularity: 0.0439151	Sterimol/B1: 3.80557	Sterimol/B2: 3.83414	Sterimol/B3: 4.276
Sterimol/B4: 5.59859	Sterimol/L: 17.257

Surface and Volume Properties
Accessible surface: 557.556	Positive charged surface: 255.565	Negative charged surface: 301.991	Volume: 300
Hydrophobic surface: 370.027	Hydrophilic surface: 187.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00234454
ASINEX-ZINC01318011