MMsINC Database Search


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MMsINC code: MMs03938504

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C21H26N2O4S/c1-16-6-8-17(9-7-16)14-22-21(24)15-27-19-10-12-20(13-11-19)28(25,26)23-18-4-2-3-5-18/h6-13,18,23H,2-5,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.897 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.64355	SlogP: 3.17752	Reactive groups: 0

Topological Properties
Globularity: 0.0414692	Sterimol/B1: 2.53514	Sterimol/B2: 3.54815	Sterimol/B3: 4.48988
Sterimol/B4: 7.67072	Sterimol/L: 21.1916

Surface and Volume Properties
Accessible surface: 718.837	Positive charged surface: 443.14	Negative charged surface: 275.696	Volume: 382.75
Hydrophobic surface: 580.37	Hydrophilic surface: 138.467

Pharmacophoric Properties
Hydrogen bond donors: 2	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.