MMsINC Database Search


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

MMsINC code: MMs01629146

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C20H24N2O4S/c1-15(2)16-6-8-17(9-7-16)20(23)21-18-4-3-5-19(14-18)27(24,25)22-10-12-26-13-11-22/h3-9,14-15H,10-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2411 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -5.06427	SlogP: 3.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0306985	Sterimol/B1: 2.90913	Sterimol/B2: 3.70322	Sterimol/B3: 4.80109
Sterimol/B4: 7.32357	Sterimol/L: 19.2285

Surface and Volume Properties
Accessible surface: 650.777	Positive charged surface: 417.737	Negative charged surface: 233.039	Volume: 364.125
Hydrophobic surface: 507.42	Hydrophilic surface: 143.357

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.