MMsINC Database Search


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

MMsINC code: MMs00016946

Type: Neutral
Formula: C₁₆H₁₂N₂O₈S₂

SMILES:

S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1)c(O)cc(S(O)(=O)=O)c2

InChI:

InChI=1/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4439 kcal/mol

Physical Properties
Molecular Weight: 424.41 g/mol	logS: -4.5318	SlogP: 2.0284	Reactive groups: 0

Topological Properties
Globularity: 0.0139337	Sterimol/B1: 2.92066	Sterimol/B2: 3.37159	Sterimol/B3: 4.09773
Sterimol/B4: 7.20043	Sterimol/L: 18.0986

Surface and Volume Properties
Accessible surface: 601.825	Positive charged surface: 265.45	Negative charged surface: 325.303	Volume: 320.25
Hydrophobic surface: 309.3	Hydrophilic surface: 292.525

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	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

MMs00016947
ACROSORGANICS-ZINC04261859