MMsINC Database Search


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

MMsINC code: MMs00016961

Type: Ionized
Formula: C₁₆H₁₁N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2c3c(ccc2O)cccc3)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7757 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.55325	SlogP: 3.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0465847	Sterimol/B1: 2.57493	Sterimol/B2: 2.70097	Sterimol/B3: 4.57736
Sterimol/B4: 7.32957	Sterimol/L: 14.6539

Surface and Volume Properties
Accessible surface: 526.552	Positive charged surface: 209.216	Negative charged surface: 307.896	Volume: 283.875
Hydrophobic surface: 341.755	Hydrophilic surface: 184.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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:

MMs00016960
ACROSORGANICS-ZINC04261869