MMsINC Database Search


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

MMsINC code: MMs01990850

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccc(O)cc1)c1cc(ccc1OC)C

InChI:

InChI=1/C20H24N2O6S/c1-15-3-8-18(27-2)19(13-15)29(25,26)22-11-9-21(10-12-22)20(24)14-28-17-6-4-16(23)5-7-17/h3-8,13,23H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.507 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -3.52093	SlogP: 1.62112	Reactive groups: 0

Topological Properties
Globularity: 0.0721363	Sterimol/B1: 2.1335	Sterimol/B2: 3.65496	Sterimol/B3: 4.84407
Sterimol/B4: 8.5883	Sterimol/L: 19.0288

Surface and Volume Properties
Accessible surface: 680.64	Positive charged surface: 440.532	Negative charged surface: 240.109	Volume: 377.25
Hydrophobic surface: 533.471	Hydrophilic surface: 147.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.