MMsINC Database Search


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

MMsINC code: MMs00396160

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H12N2O5S/c1-11-9-10-12-5-4-7-14(16(12)17-11)23-24(21,22)15-8-3-2-6-13(15)18(19)20/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.52 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -5.17437	SlogP: 3.21912	Reactive groups: 0

Topological Properties
Globularity: 0.306802	Sterimol/B1: 2.82042	Sterimol/B2: 3.44158	Sterimol/B3: 5.82882
Sterimol/B4: 8.05632	Sterimol/L: 11.618

Surface and Volume Properties
Accessible surface: 483.158	Positive charged surface: 227.201	Negative charged surface: 251.175	Volume: 280.625
Hydrophobic surface: 365.613	Hydrophilic surface: 117.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.