MMsINC Database Search


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MMsINC code: MMs00997470

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCOC)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O4S/c1-13-5-7-15(8-6-13)23(20,21)18-10-3-4-14(12-18)16(19)17-9-11-22-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9295 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.39643	SlogP: 1.15832	Reactive groups: 0

Topological Properties
Globularity: 0.137788	Sterimol/B1: 2.19693	Sterimol/B2: 3.88346	Sterimol/B3: 4.52539
Sterimol/B4: 8.75558	Sterimol/L: 15.83

Surface and Volume Properties
Accessible surface: 597.04	Positive charged surface: 421.491	Negative charged surface: 175.549	Volume: 321
Hydrophobic surface: 496.48	Hydrophilic surface: 100.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.