MMsINC Database Search


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MMsINC code: MMs02950577

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C16H24N2O5S/c1-12(2)17-24(20,21)14-4-5-15(13(3)10-14)23-11-16(19)18-6-8-22-9-7-18/h4-5,10,12,17H,6-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5567 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.44619	SlogP: 0.91932	Reactive groups: 0

Topological Properties
Globularity: 0.0624158	Sterimol/B1: 2.06831	Sterimol/B2: 3.6882	Sterimol/B3: 4.48502
Sterimol/B4: 8.31173	Sterimol/L: 17.6858

Surface and Volume Properties
Accessible surface: 614.688	Positive charged surface: 422.271	Negative charged surface: 192.417	Volume: 327
Hydrophobic surface: 447.972	Hydrophilic surface: 166.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.