MMsINC Database Search


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MMsINC code: MMs00341720

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-4-22-15-6-5-14(11-12(15)2)23(20,21)18-9-7-13(8-10-18)16(19)17-3/h5-6,11,13H,4,7-10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1984 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.31793	SlogP: 1.54042	Reactive groups: 0

Topological Properties
Globularity: 0.169407	Sterimol/B1: 3.17938	Sterimol/B2: 3.87681	Sterimol/B3: 4.86434
Sterimol/B4: 8.27327	Sterimol/L: 14.7235

Surface and Volume Properties
Accessible surface: 585.396	Positive charged surface: 419.45	Negative charged surface: 165.947	Volume: 319.5
Hydrophobic surface: 458.636	Hydrophilic surface: 126.76

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.