MMsINC Database Search


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

MMsINC code: MMs02024365

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18N6O2S/c1-28-16-9-7-15(8-10-16)26-19-18(24-25-26)20(23-13-22-19)29-12-17(27)21-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.704 kcal/mol

Physical Properties
Molecular Weight: 406.47 g/mol	logS: -5.8654	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.0176225	Sterimol/B1: 2.17294	Sterimol/B2: 3.57488	Sterimol/B3: 3.92439
Sterimol/B4: 6.27716	Sterimol/L: 23.4678

Surface and Volume Properties
Accessible surface: 698.101	Positive charged surface: 426.669	Negative charged surface: 271.432	Volume: 369.5
Hydrophobic surface: 500.731	Hydrophilic surface: 197.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.