MMsINC Database Search


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MMsINC code: MMs00444503

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O4S2/c1-25-16-8-6-15(7-9-16)13-20-19(22)18-12-17(14-26-18)27(23,24)21-10-4-2-3-5-11-21/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2939 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -4.02544	SlogP: 3.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0406843	Sterimol/B1: 2.79579	Sterimol/B2: 3.90891	Sterimol/B3: 4.39868
Sterimol/B4: 5.51851	Sterimol/L: 21.1902

Surface and Volume Properties
Accessible surface: 667.005	Positive charged surface: 414.22	Negative charged surface: 252.785	Volume: 370.5
Hydrophobic surface: 558.22	Hydrophilic surface: 108.785

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.