MMsINC Database Search


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MMsINC code: MMs00444489

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H24N2O4S2/c1-2-25-16-9-7-15(8-10-16)20-19(22)18-13-17(14-26-18)27(23,24)21-11-5-3-4-6-12-21/h7-10,13-14H,2-6,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6531 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -4.40861	SlogP: 3.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0303923	Sterimol/B1: 2.99894	Sterimol/B2: 3.31216	Sterimol/B3: 4.09359
Sterimol/B4: 6.71699	Sterimol/L: 21.099

Surface and Volume Properties
Accessible surface: 664.476	Positive charged surface: 396.629	Negative charged surface: 267.848	Volume: 371.75
Hydrophobic surface: 543.625	Hydrophilic surface: 120.851

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.