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MMsINC code: MMs00998837

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CCC2(OCCO2)CC1)c1ccccc1

InChI:

InChI=1/C21H24N2O5S/c24-20(23-12-10-21(11-13-23)27-14-15-28-21)18-8-6-17(7-9-18)16-22-29(25,26)19-4-2-1-3-5-19/h1-9,22H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6419 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.07336	SlogP: 2.4106	Reactive groups: 0

Topological Properties
Globularity: 0.0549599	Sterimol/B1: 2.25953	Sterimol/B2: 3.45647	Sterimol/B3: 5.92784
Sterimol/B4: 6.74458	Sterimol/L: 18.7093

Surface and Volume Properties
Accessible surface: 677.936	Positive charged surface: 430.777	Negative charged surface: 247.158	Volume: 377.375
Hydrophobic surface: 548.954	Hydrophilic surface: 128.982

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.