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MMsINC code: MMs02177849

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(O)cc1)c(O)cc2

InChI:

InChI=1/C16H12N2O5S/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20/h1-9,19-20H,(H,21,22,23)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2278 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -4.48173	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.00973729	Sterimol/B1: 2.73258	Sterimol/B2: 2.9143	Sterimol/B3: 4.8513
Sterimol/B4: 5.58208	Sterimol/L: 16.8241

Surface and Volume Properties
Accessible surface: 551.021	Positive charged surface: 261.479	Negative charged surface: 278.471	Volume: 286.75
Hydrophobic surface: 344.975	Hydrophilic surface: 206.046

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02177850
MDPI-ZINC03844582