MMsINC Database Search


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MMsINC code: MMs00276148

Type: Ionized
Formula: C₁₈H₂₈N₃O₅S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C18H27N3O5S/c22-18(19-6-1-7-20-8-12-25-13-9-20)16-2-4-17(5-3-16)27(23,24)21-10-14-26-15-11-21/h2-5H,1,6-15H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3489 kcal/mol

Physical Properties
Molecular Weight: 398.504 g/mol	logS: -2.1028	SlogP: -1.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0535643	Sterimol/B1: 2.49416	Sterimol/B2: 2.66271	Sterimol/B3: 5.19489
Sterimol/B4: 6.69423	Sterimol/L: 19.4908

Surface and Volume Properties
Accessible surface: 670.432	Positive charged surface: 507.643	Negative charged surface: 162.789	Volume: 370
Hydrophobic surface: 505.515	Hydrophilic surface: 164.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00276147
ASINEX-ZINC02675138