MMsINC Database Search


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MMsINC code: MMs00343820

Type: Neutral
Formula: C₁₆H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCO)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H24N2O6S/c1-23-13-3-4-14(24-2)15(11-13)25(21,22)18-8-5-12(6-9-18)16(20)17-7-10-19/h3-4,11-12,19H,5-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8834 kcal/mol

Physical Properties
Molecular Weight: 372.442 g/mol	logS: -1.67809	SlogP: 0.213	Reactive groups: 0

Topological Properties
Globularity: 0.0606659	Sterimol/B1: 2.45166	Sterimol/B2: 3.23699	Sterimol/B3: 4.92987
Sterimol/B4: 8.07727	Sterimol/L: 18.4507

Surface and Volume Properties
Accessible surface: 618.696	Positive charged surface: 466.707	Negative charged surface: 151.989	Volume: 331.625
Hydrophobic surface: 467.323	Hydrophilic surface: 151.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.