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MMsINC code: MMs01757335

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCOCC1)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H26N2O4S/c1-17-7-9-18(10-8-17)22(27(24,25)20-5-3-2-4-6-20)16-19(23)15-21-11-13-26-14-12-21/h2-10,19,23H,11-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.82 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.58305	SlogP: 1.88342	Reactive groups: 0

Topological Properties
Globularity: 0.0581478	Sterimol/B1: 2.04085	Sterimol/B2: 2.7353	Sterimol/B3: 4.50367
Sterimol/B4: 11.6485	Sterimol/L: 16.3076

Surface and Volume Properties
Accessible surface: 637.784	Positive charged surface: 416.534	Negative charged surface: 221.25	Volume: 365.5
Hydrophobic surface: 553.704	Hydrophilic surface: 84.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01757336
IBS-ZINC00708665