MMsINC Database Search


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

MMsINC code: MMs00892322

Type: Neutral
Formula: C₂₀H₂₄N₄O₂S

SMILES:

s1c2ncnc(N(CC)CC)c2c(C)c1C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C20H24N4O2S/c1-5-24(6-2)18-16-13(4)17(27-20(16)22-12-21-18)19(25)23-14-10-8-9-11-15(14)26-7-3/h8-12H,5-7H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.717 kcal/mol

Physical Properties
Molecular Weight: 384.504 g/mol	logS: -6.10673	SlogP: 4.49692	Reactive groups: 0

Topological Properties
Globularity: 0.059843	Sterimol/B1: 2.45076	Sterimol/B2: 4.43964	Sterimol/B3: 6.36465
Sterimol/B4: 7.01863	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 652.635	Positive charged surface: 427.304	Negative charged surface: 224.121	Volume: 369.25
Hydrophobic surface: 486.978	Hydrophilic surface: 165.657

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.