MMsINC Database Search


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

MMsINC code: MMs00196561

Type: Neutral
Formula: C₁₉H₃₀N₂O₆S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N1CCOCCOCCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H30N2O6S/c1-3-18(20-28(23,24)17-6-4-16(2)5-7-17)19(22)21-8-10-25-12-14-27-15-13-26-11-9-21/h4-7,18,20H,3,8-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.773 kcal/mol

Physical Properties
Molecular Weight: 414.523 g/mol	logS: -2.8691	SlogP: 0.94392	Reactive groups: 0

Topological Properties
Globularity: 0.299391	Sterimol/B1: 4.14612	Sterimol/B2: 4.22955	Sterimol/B3: 5.19025
Sterimol/B4: 5.70444	Sterimol/L: 13.0309

Surface and Volume Properties
Accessible surface: 582.729	Positive charged surface: 404.665	Negative charged surface: 178.064	Volume: 386.75
Hydrophobic surface: 459.902	Hydrophilic surface: 122.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.