MMsINC Database Search


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MMsINC code: MMs00443840

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O5S2/c1-13-17(27(22,23)20-7-9-25-10-8-20)11-16(26-13)18(21)19-12-14-3-5-15(24-2)6-4-14/h3-6,11H,7-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3918 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.67439	SlogP: 2.28242	Reactive groups: 0

Topological Properties
Globularity: 0.0471557	Sterimol/B1: 2.35531	Sterimol/B2: 3.64102	Sterimol/B3: 4.8087
Sterimol/B4: 6.85051	Sterimol/L: 19.9148

Surface and Volume Properties
Accessible surface: 651.061	Positive charged surface: 414.741	Negative charged surface: 236.319	Volume: 359.875
Hydrophobic surface: 525.942	Hydrophilic surface: 125.119

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.