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MMsINC code: MMs01672657

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC1OCCCC1)c1cc2OCCCOc2cc1

InChI:

InChI=1/C19H28N2O5S/c22-27(23,17-5-6-18-19(14-17)26-13-3-12-25-18)21-9-7-20(8-10-21)15-16-4-1-2-11-24-16/h5-6,14,16H,1-4,7-13,15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9104 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -2.69333	SlogP: 1.7233	Reactive groups: 0

Topological Properties
Globularity: 0.0592348	Sterimol/B1: 2.95776	Sterimol/B2: 3.5839	Sterimol/B3: 5.26844
Sterimol/B4: 5.31352	Sterimol/L: 19.8298

Surface and Volume Properties
Accessible surface: 647.387	Positive charged surface: 499.428	Negative charged surface: 147.96	Volume: 365.125
Hydrophobic surface: 564.391	Hydrophilic surface: 82.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs01672658
ENAMINE-ZINC06552847