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MMsINC code: MMs01983465

Type: Ionized
Formula: C₁₀H₇N₂O₄S-

SMILES:

S1C(Nc2cc(ccc2)C(=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C10H8N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-2-5(4-6)9(14)15/h1-4,8,11H,(H,14,15)(H,12,13,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5835 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -3.04848	SlogP: -0.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0588228	Sterimol/B1: 2.55398	Sterimol/B2: 3.23763	Sterimol/B3: 3.82945
Sterimol/B4: 6.53269	Sterimol/L: 12.7786

Surface and Volume Properties
Accessible surface: 426.261	Positive charged surface: 177.682	Negative charged surface: 248.579	Volume: 202.375
Hydrophobic surface: 148.045	Hydrophilic surface: 278.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01983464
IFLAB-ZINC01137136