MMsINC Database Search


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MMsINC code: MMs02762781

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H26N2O5S/c1-27-18-7-5-17(6-8-18)15-22-21(24)16-28-19-9-11-20(12-10-19)29(25,26)23-13-3-2-4-14-23/h5-12H,2-4,13-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8644 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.09382	SlogP: 2.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0350928	Sterimol/B1: 2.82601	Sterimol/B2: 3.46236	Sterimol/B3: 5.08014
Sterimol/B4: 7.11197	Sterimol/L: 22.5194

Surface and Volume Properties
Accessible surface: 722.611	Positive charged surface: 484.935	Negative charged surface: 237.676	Volume: 388.5
Hydrophobic surface: 592.878	Hydrophilic surface: 129.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.