MMsINC Database Search


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MMsINC code: MMs00141503

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-13(2)17-23(20,21)15-8-6-14(7-9-15)22-12-16(19)18-10-4-5-11-18/h6-9,13,17H,3-5,10-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8833 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.74839	SlogP: 1.7646	Reactive groups: 0

Topological Properties
Globularity: 0.0745352	Sterimol/B1: 2.54195	Sterimol/B2: 3.89816	Sterimol/B3: 5.48246
Sterimol/B4: 6.64561	Sterimol/L: 17.1706

Surface and Volume Properties
Accessible surface: 596.838	Positive charged surface: 399.581	Negative charged surface: 197.257	Volume: 321.375
Hydrophobic surface: 437.024	Hydrophilic surface: 159.814

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.