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MMsINC code: MMs00343520

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)N1CCCCCC1

InChI:

InChI=1/C18H28N2O3S/c1-2-13-19-24(22,23)17-10-7-16(8-11-17)9-12-18(21)20-14-5-3-4-6-15-20/h7-8,10-11,19H,2-6,9,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2067 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -2.69129	SlogP: 2.71007	Reactive groups: 0

Topological Properties
Globularity: 0.0593984	Sterimol/B1: 2.06021	Sterimol/B2: 4.0402	Sterimol/B3: 4.08451
Sterimol/B4: 7.2925	Sterimol/L: 18.7929

Surface and Volume Properties
Accessible surface: 629.934	Positive charged surface: 430.568	Negative charged surface: 199.367	Volume: 347.25
Hydrophobic surface: 498.861	Hydrophilic surface: 131.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.