MMsINC Database Search


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

MMsINC code: MMs01506902

Type: Neutral
Formula: C₂₂H₂₄N₄OS

SMILES:

S(C(C(=O)N(CC)c1ccccc1)C)c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C22H24N4OS/c1-4-16-26-20(18-12-8-6-9-13-18)23-24-22(26)28-17(3)21(27)25(5-2)19-14-10-7-11-15-19/h4,6-15,17H,1,5,16H2,2-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.104 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -7.22728	SlogP: 4.9312	Reactive groups: 0

Topological Properties
Globularity: 0.0417639	Sterimol/B1: 2.33505	Sterimol/B2: 3.07101	Sterimol/B3: 4.47692
Sterimol/B4: 7.99099	Sterimol/L: 20.1163

Surface and Volume Properties
Accessible surface: 660.483	Positive charged surface: 366.31	Negative charged surface: 294.173	Volume: 383.875
Hydrophobic surface: 500.991	Hydrophilic surface: 159.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.