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MMsINC code: MMs01626626

Type: Neutral
Formula: C₁₈H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)CN2CCN(CC2)C)cc1

InChI:

InChI=1/C18H29N3O5S/c1-19-6-8-20(9-7-19)14-16(22)15-26-17-2-4-18(5-3-17)27(23,24)21-10-12-25-13-11-21/h2-5,16,22H,6-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.939 kcal/mol

Physical Properties
Molecular Weight: 399.512 g/mol	logS: -1.38238	SlogP: -0.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0447871	Sterimol/B1: 2.56373	Sterimol/B2: 4.40967	Sterimol/B3: 4.48298
Sterimol/B4: 5.22744	Sterimol/L: 21.1921

Surface and Volume Properties
Accessible surface: 684.55	Positive charged surface: 536.245	Negative charged surface: 148.305	Volume: 372.125
Hydrophobic surface: 565.353	Hydrophilic surface: 119.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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

MMs01626627
ENAMINE-ZINC05602946