MMsINC Database Search


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MMsINC code: MMs02687881

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C16H24N2O4S/c1-12(2)18-23(20,21)15-9-7-14(8-10-15)22-11-16(19)17-13-5-3-4-6-13/h7-10,12-13,18H,3-6,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5367 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -3.05615	SlogP: 1.8109	Reactive groups: 0

Topological Properties
Globularity: 0.0454677	Sterimol/B1: 2.55031	Sterimol/B2: 3.33204	Sterimol/B3: 4.44019
Sterimol/B4: 6.39385	Sterimol/L: 18.5754

Surface and Volume Properties
Accessible surface: 610.966	Positive charged surface: 393.324	Negative charged surface: 217.641	Volume: 320.5
Hydrophobic surface: 440.447	Hydrophilic surface: 170.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.