MMsINC Database Search


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MMsINC code: MMs00341717

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC)c1ccc(OCC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-3-11-18-17(20)14-9-12-19(13-10-14)24(21,22)16-7-5-15(6-8-16)23-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2788 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.68644	SlogP: 2.0122	Reactive groups: 0

Topological Properties
Globularity: 0.0999868	Sterimol/B1: 2.97454	Sterimol/B2: 3.94494	Sterimol/B3: 4.41543
Sterimol/B4: 8.74369	Sterimol/L: 16.832

Surface and Volume Properties
Accessible surface: 627.786	Positive charged surface: 436.841	Negative charged surface: 190.945	Volume: 340.5
Hydrophobic surface: 477.266	Hydrophilic surface: 150.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.