MMsINC Database Search


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MMsINC code: MMs00533539

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OCCCCCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C22H24N2O4S/c1-2-3-4-5-16-28-22(25)18-11-13-19(14-12-18)24-29(26,27)20-10-6-8-17-9-7-15-23-21(17)20/h6-15,24H,2-5,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1061 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -6.09163	SlogP: 4.7727	Reactive groups: 0

Topological Properties
Globularity: 0.0661535	Sterimol/B1: 4.15655	Sterimol/B2: 4.54257	Sterimol/B3: 4.75166
Sterimol/B4: 5.39045	Sterimol/L: 21.2592

Surface and Volume Properties
Accessible surface: 711.678	Positive charged surface: 458.101	Negative charged surface: 249.353	Volume: 387.875
Hydrophobic surface: 569.341	Hydrophilic surface: 142.337

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.