MMsINC Database Search


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

MMsINC code: MMs01801892

Type: Neutral
Formula: C₁₆H₁₄N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)cc1

InChI:

InChI=1/C16H14N4O4S/c17-25(23,24)11-7-5-10(6-8-11)18-16(22)14-9-13(19-20-14)12-3-1-2-4-15(12)21/h1-9,21H,(H,18,22)(H,19,20)(H2,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2004 kcal/mol

Physical Properties
Molecular Weight: 358.378 g/mol	logS: -4.20367	SlogP: 1.682	Reactive groups: 0

Topological Properties
Globularity: 0.016202	Sterimol/B1: 2.51037	Sterimol/B2: 2.7569	Sterimol/B3: 3.41042
Sterimol/B4: 5.79013	Sterimol/L: 19.9567

Surface and Volume Properties
Accessible surface: 590.507	Positive charged surface: 314.583	Negative charged surface: 275.925	Volume: 302
Hydrophobic surface: 316.228	Hydrophilic surface: 274.279

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01801893
IBS-ZINC02204512