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MMsINC code: MMs00895345

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(CCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O6S2/c1-26-15-4-8-16(9-5-15)27(22,23)13-11-18(21)20-12-10-14-2-6-17(7-3-14)28(19,24)25/h2-9H,10-13H2,1H3,(H,20,21)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3287 kcal/mol

Physical Properties
Molecular Weight: 426.514 g/mol	logS: -3.68642	SlogP: 0.86527	Reactive groups: 0

Topological Properties
Globularity: 0.0345084	Sterimol/B1: 2.29255	Sterimol/B2: 3.53261	Sterimol/B3: 4.30805
Sterimol/B4: 7.19675	Sterimol/L: 23.3368

Surface and Volume Properties
Accessible surface: 706.142	Positive charged surface: 413.159	Negative charged surface: 292.983	Volume: 367.625
Hydrophobic surface: 457.839	Hydrophilic surface: 248.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00895346
CHEMDIV-ZINC02940728