MMsINC Database Search


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MMsINC code: MMs00570016

Type: Neutral
Formula: C₁₉H₃₀N₂O₆S

SMILES:

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

InChI:

InChI=1/C19H30N2O6S/c1-3-21(4-2)28(23,24)18-7-5-17(6-8-18)19(22)20-9-11-25-13-15-27-16-14-26-12-10-20/h5-8H,3-4,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.317 kcal/mol

Physical Properties
Molecular Weight: 414.523 g/mol	logS: -2.56976	SlogP: 1.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0988364	Sterimol/B1: 2.98285	Sterimol/B2: 3.04329	Sterimol/B3: 4.66038
Sterimol/B4: 6.74466	Sterimol/L: 17.5547

Surface and Volume Properties
Accessible surface: 640.822	Positive charged surface: 473.2	Negative charged surface: 167.622	Volume: 387.75
Hydrophobic surface: 494.309	Hydrophilic surface: 146.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.