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MMsINC code: MMs01522302

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H20N2O5S2/c19-27(22,23)15-4-1-13(2-5-15)7-8-20-18(21)12-26-14-3-6-16-17(11-14)25-10-9-24-16/h1-6,11H,7-10,12H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7879 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.88443	SlogP: 1.55617	Reactive groups: 0

Topological Properties
Globularity: 0.0190101	Sterimol/B1: 2.4921	Sterimol/B2: 3.48878	Sterimol/B3: 4.36801
Sterimol/B4: 4.81275	Sterimol/L: 23.6988

Surface and Volume Properties
Accessible surface: 674.161	Positive charged surface: 409.639	Negative charged surface: 264.522	Volume: 352.375
Hydrophobic surface: 437.625	Hydrophilic surface: 236.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01522303
ENAMINE-ZINC03605540