MMsINC Database Search


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

MMsINC code: MMs01627663

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-14(2)24-16-7-5-15(6-8-16)18(21)19-9-11-20(12-10-19)26(22,23)17-4-3-13-25-17/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.454 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.95157	SlogP: 2.682	Reactive groups: 0

Topological Properties
Globularity: 0.0686907	Sterimol/B1: 2.92061	Sterimol/B2: 4.02867	Sterimol/B3: 4.15366
Sterimol/B4: 7.71155	Sterimol/L: 18.2926

Surface and Volume Properties
Accessible surface: 632.694	Positive charged surface: 363.511	Negative charged surface: 269.183	Volume: 350.625
Hydrophobic surface: 500.263	Hydrophilic surface: 132.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.