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MMsINC code: MMs02948111

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)NC1CCCC1

InChI:

InChI=1/C16H24N2O3S/c1-2-17-22(20,21)15-10-7-13(8-11-15)9-12-16(19)18-14-5-3-4-6-14/h7-8,10-11,14,17H,2-6,9,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.83977 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.59551	SlogP: 1.97617	Reactive groups: 0

Topological Properties
Globularity: 0.0408954	Sterimol/B1: 2.60422	Sterimol/B2: 2.61737	Sterimol/B3: 5.09631
Sterimol/B4: 5.27986	Sterimol/L: 19.6816

Surface and Volume Properties
Accessible surface: 602.924	Positive charged surface: 397.661	Negative charged surface: 205.263	Volume: 314.875
Hydrophobic surface: 459.084	Hydrophilic surface: 143.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.