MMsINC Database Search


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

MMsINC code: MMs03148929

Type: Neutral
Formula: C₁₇H₂₀N₆O₃S

SMILES:

S(CC(=O)N)c1nc2c(ncnc2N)n1CCOc1ccc(OCC)cc1

InChI:

InChI=1/C17H20N6O3S/c1-2-25-11-3-5-12(6-4-11)26-8-7-23-16-14(15(19)20-10-21-16)22-17(23)27-9-13(18)24/h3-6,10H,2,7-9H2,1H3,(H2,18,24)(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0158 kcal/mol

Physical Properties
Molecular Weight: 388.452 g/mol	logS: -5.5221	SlogP: 1.73	Reactive groups: 0

Topological Properties
Globularity: 0.108322	Sterimol/B1: 2.57114	Sterimol/B2: 6.48349	Sterimol/B3: 6.79664
Sterimol/B4: 7.35736	Sterimol/L: 17.3607

Surface and Volume Properties
Accessible surface: 680.521	Positive charged surface: 479.065	Negative charged surface: 201.456	Volume: 347.75
Hydrophobic surface: 355.745	Hydrophilic surface: 324.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.