MMsINC Database Search


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MMsINC code: MMs03669690

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CCCC)CCCC)cc1)c1ccccc1

InChI:

InChI=1/C20H28N2O4S2/c1-3-5-16-22(17-6-4-2)28(25,26)20-14-12-18(13-15-20)21-27(23,24)19-10-8-7-9-11-19/h7-15,21H,3-6,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1168 kcal/mol

Physical Properties
Molecular Weight: 424.586 g/mol	logS: -5.04868	SlogP: 4.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0909895	Sterimol/B1: 2.4706	Sterimol/B2: 3.78222	Sterimol/B3: 4.82295
Sterimol/B4: 10.052	Sterimol/L: 17.3553

Surface and Volume Properties
Accessible surface: 691.921	Positive charged surface: 417.204	Negative charged surface: 274.716	Volume: 396.5
Hydrophobic surface: 514.095	Hydrophilic surface: 177.826

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.