MMsINC Database Search


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

MMsINC code: MMs01762258

Type: Ionized
Formula: C₁₉H₁₃N₂O₄S-

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H14N2O4S/c22-17(21-15-4-1-3-13(11-15)19(24)25)12-6-8-14(9-7-12)20-18(23)16-5-2-10-26-16/h1-11H,(H,20,23)(H,21,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0441 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -5.36138	SlogP: 2.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0102572	Sterimol/B1: 2.097	Sterimol/B2: 2.44808	Sterimol/B3: 3.43952
Sterimol/B4: 6.254	Sterimol/L: 21.1633

Surface and Volume Properties
Accessible surface: 609.982	Positive charged surface: 263.602	Negative charged surface: 346.379	Volume: 324.75
Hydrophobic surface: 439.619	Hydrophilic surface: 170.363

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

MMs01762257
IBS-ZINC01183759