MMsINC Database Search


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MMsINC code: MMs01558337

Type: Neutral
Formula: C₂₀H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C20H28N2O6S/c23-19(21-17-3-1-2-4-17)15-28-20(24)10-7-16-5-8-18(9-6-16)29(25,26)22-11-13-27-14-12-22/h5-6,8-9,17H,1-4,7,10-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8038 kcal/mol

Physical Properties
Molecular Weight: 424.518 g/mol	logS: -3.04353	SlogP: 1.24207	Reactive groups: 1

Topological Properties
Globularity: 0.0216471	Sterimol/B1: 2.7655	Sterimol/B2: 3.08352	Sterimol/B3: 4.72208
Sterimol/B4: 4.89391	Sterimol/L: 23.9773

Surface and Volume Properties
Accessible surface: 729.058	Positive charged surface: 515.677	Negative charged surface: 213.382	Volume: 390.375
Hydrophobic surface: 577.202	Hydrophilic surface: 151.856

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.