MMsINC Database Search


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

MMsINC code: MMs02960717

Type: Neutral
Formula: C₂₀H₂₄N₄O₂S

SMILES:

s1c2ncnc(N(CC)CC)c2c(C)c1C(=O)Nc1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.416 kcal/mol

Physical Properties
Molecular Weight: 384.504 g/mol	logS: -6.25344	SlogP: 4.41524	Reactive groups: 0

Topological Properties
Globularity: 0.0628533	Sterimol/B1: 2.43847	Sterimol/B2: 3.73282	Sterimol/B3: 6.35687
Sterimol/B4: 7.15104	Sterimol/L: 15.7459

Surface and Volume Properties
Accessible surface: 647.433	Positive charged surface: 439.841	Negative charged surface: 206.381	Volume: 367.375
Hydrophobic surface: 501.68	Hydrophilic surface: 145.753

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.