MMsINC Database Search


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MMsINC code: MMs00224768

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C19H24N2O4S2/c1-3-20(4-2)26(22,23)18-9-11-19(12-10-18)27(24,25)21-14-13-16-7-5-6-8-17(16)15-21/h5-12H,3-4,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3516 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -3.81819	SlogP: 2.73047	Reactive groups: 0

Topological Properties
Globularity: 0.0375175	Sterimol/B1: 2.47794	Sterimol/B2: 3.2646	Sterimol/B3: 5.19528
Sterimol/B4: 6.31579	Sterimol/L: 19.2866

Surface and Volume Properties
Accessible surface: 634.504	Positive charged surface: 364.517	Negative charged surface: 269.988	Volume: 367.375
Hydrophobic surface: 485.959	Hydrophilic surface: 148.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.