MMsINC Database Search


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MMsINC code: MMs00169042

Type: Neutral
Formula: C₁₇H₂₄N₂O₇S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(OCC)=O)c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C17H24N2O7S/c1-3-24-16(20)13-26-14-5-7-15(8-6-14)27(22,23)19-11-9-18(10-12-19)17(21)25-4-2/h5-8H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3776 kcal/mol

Physical Properties
Molecular Weight: 400.452 g/mol	logS: -2.70365	SlogP: 1.0913	Reactive groups: 1

Topological Properties
Globularity: 0.0591291	Sterimol/B1: 3.27525	Sterimol/B2: 3.28749	Sterimol/B3: 5.45371
Sterimol/B4: 6.93608	Sterimol/L: 21.7809

Surface and Volume Properties
Accessible surface: 691.815	Positive charged surface: 473.533	Negative charged surface: 218.282	Volume: 357.5
Hydrophobic surface: 504.795	Hydrophilic surface: 187.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.