MMsINC Database Search


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

MMsINC code: MMs02794775

Type: Neutral
Formula: C₂₁H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C21H17N5O2S/c27-29(28,26-20-8-4-5-13-22-20)18-11-9-17(10-12-18)25-21-14-19(23-15-24-21)16-6-2-1-3-7-16/h1-15H,(H,22,26)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5947 kcal/mol

Physical Properties
Molecular Weight: 403.466 g/mol	logS: -5.32946	SlogP: 4.083	Reactive groups: 0

Topological Properties
Globularity: 0.0668645	Sterimol/B1: 3.32598	Sterimol/B2: 4.92283	Sterimol/B3: 5.39141
Sterimol/B4: 5.63651	Sterimol/L: 19.0949

Surface and Volume Properties
Accessible surface: 657.633	Positive charged surface: 369.728	Negative charged surface: 282.336	Volume: 363.375
Hydrophobic surface: 489.456	Hydrophilic surface: 168.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.