MMsINC Database Search


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MMsINC code: MMs01501406

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C17H24N2O4S/c1-2-23-15-6-8-16(9-7-15)24(21,22)19-12-10-18(11-13-19)17(20)14-4-3-5-14/h6-9,14H,2-5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6295 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.71553	SlogP: 1.7183	Reactive groups: 0

Topological Properties
Globularity: 0.0767136	Sterimol/B1: 2.59021	Sterimol/B2: 3.40926	Sterimol/B3: 4.7388
Sterimol/B4: 6.77595	Sterimol/L: 19.156

Surface and Volume Properties
Accessible surface: 607.783	Positive charged surface: 293.928	Negative charged surface: 158.358	Volume: 327.125
Hydrophobic surface: 496.683	Hydrophilic surface: 111.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.