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MMsINC code: MMs00606513

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O4S/c1-10-13(16(21)22)4-3-5-14(10)18-17(24)19-15(20)11-6-8-12(23-2)9-7-11/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7759 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -5.25906	SlogP: 1.49392	Reactive groups: 0

Topological Properties
Globularity: 0.0721368	Sterimol/B1: 2.12933	Sterimol/B2: 3.56904	Sterimol/B3: 5.76713
Sterimol/B4: 6.94701	Sterimol/L: 18.2303

Surface and Volume Properties
Accessible surface: 590.964	Positive charged surface: 309.887	Negative charged surface: 281.078	Volume: 312.75
Hydrophobic surface: 393.116	Hydrophilic surface: 197.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00606512
CHEMBRIDGE-ZINC00311510