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MMsINC code: MMs00130887

Type: Ionized
Formula: C₁₅H₁₃N₂O₄S-

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O4S/c1-21-12-7-3-2-6-11(12)17-13(18)9-22-14-10(15(19)20)5-4-8-16-14/h2-8H,9H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9784 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.73606	SlogP: 1.1845	Reactive groups: 0

Topological Properties
Globularity: 0.0160403	Sterimol/B1: 2.23045	Sterimol/B2: 2.64055	Sterimol/B3: 3.29395
Sterimol/B4: 7.65403	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 554.679	Positive charged surface: 317.803	Negative charged surface: 236.877	Volume: 283.625
Hydrophobic surface: 391.507	Hydrophilic surface: 163.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00130886
ASINEX-ZINC00415182