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MMsINC code: MMs03546708

Type: Neutral
Formula: C₁₇H₁₂N₂O₆S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccccc2C(O)=O)c(O)c2c1cccc2

InChI:

InChI=1/C17H12N2O6S/c20-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)19-18-13-8-4-3-7-12(13)17(21)22/h1-9,20H,(H,21,22)(H,23,24,25)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0423 kcal/mol

Physical Properties
Molecular Weight: 372.357 g/mol	logS: -4.81308	SlogP: 3.34	Reactive groups: 0

Topological Properties
Globularity: 0.00728699	Sterimol/B1: 2.48937	Sterimol/B2: 3.30188	Sterimol/B3: 4.31697
Sterimol/B4: 6.25521	Sterimol/L: 16.2648

Surface and Volume Properties
Accessible surface: 566.182	Positive charged surface: 272.836	Negative charged surface: 282.274	Volume: 301.75
Hydrophobic surface: 338.997	Hydrophilic surface: 227.185

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs03546709
PUBCHEM-ZINC06117689