MMsINC Database Search


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MMsINC code: MMs01590222

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCOCC2)cc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H22N2O5S/c1-23-16-7-8-17(24-2)18(13-16)26(21,22)19-14-3-5-15(6-4-14)20-9-11-25-12-10-20/h3-8,13,19H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.957 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.36637	SlogP: 2.3412	Reactive groups: 0

Topological Properties
Globularity: 0.148148	Sterimol/B1: 2.51065	Sterimol/B2: 3.46806	Sterimol/B3: 5.45982
Sterimol/B4: 9.20804	Sterimol/L: 14.794

Surface and Volume Properties
Accessible surface: 610.763	Positive charged surface: 449.96	Negative charged surface: 160.803	Volume: 340.125
Hydrophobic surface: 497.323	Hydrophilic surface: 113.44

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.