MMsINC Database Search


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MMsINC code: MMs01589759

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(Oc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H24N2O5S/c1-2-26-16-3-5-17(6-4-16)27-18-7-9-19(10-8-18)28(24,25)22-13-11-15(12-14-22)20(21)23/h3-10,15H,2,11-14H2,1H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0641 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.04616	SlogP: 2.7636	Reactive groups: 0

Topological Properties
Globularity: 0.04633	Sterimol/B1: 3.56615	Sterimol/B2: 3.94676	Sterimol/B3: 4.85422
Sterimol/B4: 5.31632	Sterimol/L: 20.2562

Surface and Volume Properties
Accessible surface: 660.729	Positive charged surface: 422.472	Negative charged surface: 238.257	Volume: 369.625
Hydrophobic surface: 472.563	Hydrophilic surface: 188.166

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.