MMsINC Database Search


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

MMsINC code: MMs00892005

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

s1c2nc(nc(N3CCCCC3)c2c(C)c1C(=O)Nc1cc(ccc1OC)C)C

InChI:

InChI=1/C22H26N4O2S/c1-13-8-9-17(28-4)16(12-13)25-21(27)19-14(2)18-20(26-10-6-5-7-11-26)23-15(3)24-22(18)29-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.885 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -6.34546	SlogP: 4.86776	Reactive groups: 0

Topological Properties
Globularity: 0.0445567	Sterimol/B1: 2.11881	Sterimol/B2: 2.51513	Sterimol/B3: 5.05786
Sterimol/B4: 9.71013	Sterimol/L: 16.9813

Surface and Volume Properties
Accessible surface: 689.078	Positive charged surface: 475.155	Negative charged surface: 210.319	Volume: 392.125
Hydrophobic surface: 611.23	Hydrophilic surface: 77.848

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.