MMsINC Database Search


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MMsINC code: MMs00175671

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C21H26N2O5S/c1-27-18-8-9-19(28-2)20(14-18)29(25,26)23-12-10-17(11-13-23)21(24)22-15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6228 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -3.64853	SlogP: 2.6873	Reactive groups: 0

Topological Properties
Globularity: 0.129058	Sterimol/B1: 2.42901	Sterimol/B2: 4.27933	Sterimol/B3: 5.17776
Sterimol/B4: 9.39163	Sterimol/L: 17.2125

Surface and Volume Properties
Accessible surface: 680.288	Positive charged surface: 464.579	Negative charged surface: 215.709	Volume: 387.5
Hydrophobic surface: 572.171	Hydrophilic surface: 108.117

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.