MMsINC Database Search


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

MMsINC code: MMs01979440

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1ccccc1

InChI:

InChI=1/C18H14N4O2S/c23-25(24,16-8-2-1-3-9-16)21-15-7-4-6-14(12-15)17-13-22-11-5-10-19-18(22)20-17/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2699 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -5.12012	SlogP: 3.5375	Reactive groups: 0

Topological Properties
Globularity: 0.119618	Sterimol/B1: 2.72251	Sterimol/B2: 2.98833	Sterimol/B3: 5.83789
Sterimol/B4: 7.76444	Sterimol/L: 15.3572

Surface and Volume Properties
Accessible surface: 571.893	Positive charged surface: 302.33	Negative charged surface: 269.563	Volume: 310.125
Hydrophobic surface: 404.421	Hydrophilic surface: 167.472

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.