MMsINC Database Search


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MMsINC code: MMs00847761

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(OC)cc1)CC

InChI:

InChI=1/C16H24N2O4S/c1-3-23(20,21)18-10-8-14(9-11-18)16(19)17-12-13-4-6-15(22-2)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7785 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.1015	SlogP: 1.6395	Reactive groups: 0

Topological Properties
Globularity: 0.0668243	Sterimol/B1: 2.48972	Sterimol/B2: 3.24541	Sterimol/B3: 4.73075
Sterimol/B4: 6.13623	Sterimol/L: 19.083

Surface and Volume Properties
Accessible surface: 601	Positive charged surface: 417.001	Negative charged surface: 183.999	Volume: 318.25
Hydrophobic surface: 469.051	Hydrophilic surface: 131.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.