MMsINC Database Search


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MMsINC code: MMs00435502

Type: Neutral
Formula: C₁₆H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCO)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H24N2O6S/c1-23-13-5-6-14(24-2)15(10-13)25(21,22)18-8-3-4-12(11-18)16(20)17-7-9-19/h5-6,10,12,19H,3-4,7-9,11H2,1-2H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3914 kcal/mol

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

Topological Properties
Globularity: 0.0564151	Sterimol/B1: 2.52362	Sterimol/B2: 3.01558	Sterimol/B3: 4.62944
Sterimol/B4: 8.75844	Sterimol/L: 17.7308

Surface and Volume Properties
Accessible surface: 619.404	Positive charged surface: 462.347	Negative charged surface: 157.056	Volume: 333.5
Hydrophobic surface: 468.603	Hydrophilic surface: 150.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.