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MMsINC code: MMs02589660

Type: Ionized
Formula: C₁₉H₁₄N₃O₄S-

SMILES:

S(=O)(=O)(Nc1ccc(N=Nc2ccccc2)cc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H15N3O4S/c23-19(24)14-5-4-8-18(13-14)27(25,26)22-17-11-9-16(10-12-17)21-20-15-6-2-1-3-7-15/h1-13,22H,(H,23,24)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6696 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -5.16937	SlogP: 3.2663	Reactive groups: 0

Topological Properties
Globularity: 0.0733305	Sterimol/B1: 3.97403	Sterimol/B2: 4.17469	Sterimol/B3: 4.77217
Sterimol/B4: 5.92724	Sterimol/L: 17.2197

Surface and Volume Properties
Accessible surface: 618.282	Positive charged surface: 280.877	Negative charged surface: 337.405	Volume: 338.25
Hydrophobic surface: 443.568	Hydrophilic surface: 174.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02589659
OTAVA-ZINC05234564