MMsINC Database Search


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MMsINC code: MMs00444288

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-2-24-15-8-6-14(7-9-15)19-18(21)17-12-16(13-25-17)26(22,23)20-10-4-3-5-11-20/h6-9,12-13H,2-5,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.456 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.20684	SlogP: 3.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0361737	Sterimol/B1: 3.17489	Sterimol/B2: 3.66227	Sterimol/B3: 4.23371
Sterimol/B4: 6.52395	Sterimol/L: 20.5743

Surface and Volume Properties
Accessible surface: 647.34	Positive charged surface: 389.64	Negative charged surface: 257.7	Volume: 354.25
Hydrophobic surface: 520.832	Hydrophilic surface: 126.508

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.