MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02186365

Type: Neutral
Formula: C₁₆H₁₂N₂O₇S₂

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccccc2)c1O

InChI:

InChI=1/C16H12N2O7S2/c19-16-14(27(23,24)25)9-10-8-12(26(20,21)22)6-7-13(10)15(16)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3252 kcal/mol

Physical Properties
Molecular Weight: 408.411 g/mol	logS: -4.89375	SlogP: 2.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0163232	Sterimol/B1: 2.93429	Sterimol/B2: 3.26967	Sterimol/B3: 3.31756
Sterimol/B4: 8.91841	Sterimol/L: 16.3884

Surface and Volume Properties
Accessible surface: 593.003	Positive charged surface: 242.972	Negative charged surface: 338.961	Volume: 314.125
Hydrophobic surface: 336.212	Hydrophilic surface: 256.791

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02186366
MDPI-ZINC04268073