MMsINC Database Search


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

MMsINC code: MMs00144257

Type: Neutral
Formula: C₂₀H₂₄N₄O₄S

SMILES:

S(CC(OCc1ccccc1)=O)c1nc2N(C)C(=O)NC(=O)c2n1CCC(C)C

InChI:

InChI=1/C20H24N4O4S/c1-13(2)9-10-24-16-17(23(3)19(27)22-18(16)26)21-20(24)29-12-15(25)28-11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.1324 kcal/mol

Physical Properties
Molecular Weight: 416.502 g/mol	logS: -6.15295	SlogP: 3.5971	Reactive groups: 1

Topological Properties
Globularity: 0.0419317	Sterimol/B1: 3.02996	Sterimol/B2: 3.58378	Sterimol/B3: 4.5071
Sterimol/B4: 9.60992	Sterimol/L: 19.0913

Surface and Volume Properties
Accessible surface: 713.372	Positive charged surface: 471.088	Negative charged surface: 242.285	Volume: 387.375
Hydrophobic surface: 474.608	Hydrophilic surface: 238.764

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.