MMsINC Database Search


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

MMsINC code: MMs00396161

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.295 kcal/mol

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

Topological Properties
Globularity: 0.167567	Sterimol/B1: 2.53491	Sterimol/B2: 3.35466	Sterimol/B3: 5.35648
Sterimol/B4: 7.6446	Sterimol/L: 13.6444

Surface and Volume Properties
Accessible surface: 484.783	Positive charged surface: 210.042	Negative charged surface: 271.53	Volume: 283.5
Hydrophobic surface: 331.72	Hydrophilic surface: 153.063

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.