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MMsINC code: MMs01626627

Type: Ionized
Formula: C₁₈H₃₀N₃O₅S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)CN2CC[NH+](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/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1943 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -1.35799	SlogP: -1.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0534758	Sterimol/B1: 3.46835	Sterimol/B2: 3.81448	Sterimol/B3: 4.31266
Sterimol/B4: 5.26791	Sterimol/L: 20.6462

Surface and Volume Properties
Accessible surface: 678.629	Positive charged surface: 529.351	Negative charged surface: 149.278	Volume: 375.75
Hydrophobic surface: 512.006	Hydrophilic surface: 166.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01626626
ENAMINE-ZINC05602946