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MMsINC code: MMs02984539

Type: Neutral
Formula: C₁₆H₂₀NO₅S+

SMILES:

S(O)(=O)(=O)CCc1cc[n+](cc1)CC(O)COc1ccccc1

InChI:

InChI=1/C16H19NO5S/c18-15(13-22-16-4-2-1-3-5-16)12-17-9-6-14(7-10-17)8-11-23(19,20)21/h1-7,9-10,15,18H,8,11-13H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1843 kcal/mol

Physical Properties
Molecular Weight: 338.404 g/mol	logS: -1.69412	SlogP: 0.54497	Reactive groups: 0

Topological Properties
Globularity: 0.0357676	Sterimol/B1: 3.3597	Sterimol/B2: 3.54271	Sterimol/B3: 3.87242
Sterimol/B4: 4.09887	Sterimol/L: 21.0224

Surface and Volume Properties
Accessible surface: 602.086	Positive charged surface: 358.167	Negative charged surface: 243.918	Volume: 304.375
Hydrophobic surface: 405.455	Hydrophilic surface: 196.631

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs02984540
PUBCHEM-ZINC03040253