MMsINC Database Search


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

MMsINC code: MMs02794773

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C16H14N4O2S/c17-23(21,22)14-8-6-13(7-9-14)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H2,17,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2059 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -4.84111	SlogP: 2.5346	Reactive groups: 0

Topological Properties
Globularity: 0.019569	Sterimol/B1: 2.78033	Sterimol/B2: 3.43351	Sterimol/B3: 3.5929
Sterimol/B4: 4.96172	Sterimol/L: 18.4149

Surface and Volume Properties
Accessible surface: 554.1	Positive charged surface: 303.706	Negative charged surface: 244.986	Volume: 288.5
Hydrophobic surface: 350.162	Hydrophilic surface: 203.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02794774
PUBCHEM-ZINC01286918