MMsINC Database Search


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MMsINC code: MMs01479700

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C16H24N2O4S/c1-13(2)6-7-17-16(19)14-4-3-5-15(12-14)23(20,21)18-8-10-22-11-9-18/h3-5,12-13H,6-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0378 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -3.29547	SlogP: 1.4834	Reactive groups: 0

Topological Properties
Globularity: 0.0377128	Sterimol/B1: 2.68827	Sterimol/B2: 3.05295	Sterimol/B3: 4.86089
Sterimol/B4: 7.12839	Sterimol/L: 18.5298

Surface and Volume Properties
Accessible surface: 601.384	Positive charged surface: 408.754	Negative charged surface: 192.63	Volume: 321.375
Hydrophobic surface: 447.711	Hydrophilic surface: 153.673

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.