MMsINC Database Search


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

MMsINC code: MMs01053840

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C15H14N4O2S/c1-12-7-9-16-15(11-12)18-22(20,21)14-5-3-13(4-6-14)19-10-2-8-17-19/h2-11H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.559 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.72767	SlogP: 2.37652	Reactive groups: 0

Topological Properties
Globularity: 0.101961	Sterimol/B1: 2.48745	Sterimol/B2: 2.58973	Sterimol/B3: 5.24002
Sterimol/B4: 7.54728	Sterimol/L: 15.7896

Surface and Volume Properties
Accessible surface: 535.357	Positive charged surface: 296.112	Negative charged surface: 239.245	Volume: 281.625
Hydrophobic surface: 410.073	Hydrophilic surface: 125.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.