MMsINC Database Search


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

MMsINC code: MMs00345070

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCOC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-14-13-16(5-6-17(14)25-3)26(22,23)20-10-7-15(8-11-20)18(21)19-9-4-12-24-2/h5-6,13,15H,4,7-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9938 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.33513	SlogP: 1.55702	Reactive groups: 0

Topological Properties
Globularity: 0.0361652	Sterimol/B1: 2.10341	Sterimol/B2: 4.15731	Sterimol/B3: 4.37778
Sterimol/B4: 7.40213	Sterimol/L: 22.1714

Surface and Volume Properties
Accessible surface: 680.665	Positive charged surface: 517.863	Negative charged surface: 162.801	Volume: 364.625
Hydrophobic surface: 573.925	Hydrophilic surface: 106.74

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.