MMsINC Database Search


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MMsINC code: MMs01479756

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NC(CC)CC

InChI:

InChI=1/C17H26N2O4S/c1-4-15(5-2)18-17(20)14-7-6-13(3)16(12-14)24(21,22)19-8-10-23-11-9-19/h6-7,12,15H,4-5,8-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.632 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.95448	SlogP: 1.93432	Reactive groups: 0

Topological Properties
Globularity: 0.0515116	Sterimol/B1: 2.34774	Sterimol/B2: 2.87835	Sterimol/B3: 4.50438
Sterimol/B4: 7.74559	Sterimol/L: 16.7627

Surface and Volume Properties
Accessible surface: 591.677	Positive charged surface: 402.214	Negative charged surface: 189.463	Volume: 331.75
Hydrophobic surface: 464.49	Hydrophilic surface: 127.187

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.