MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02984540

Type: Ionized
Formula: C₁₆H₁₉NO₅S

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/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5948 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -1.76564	SlogP: 0.76807	Reactive groups: 0

Topological Properties
Globularity: 0.0362824	Sterimol/B1: 3.32847	Sterimol/B2: 3.55803	Sterimol/B3: 3.80057
Sterimol/B4: 3.96173	Sterimol/L: 20.5113

Surface and Volume Properties
Accessible surface: 597.778	Positive charged surface: 347.533	Negative charged surface: 250.245	Volume: 305.75
Hydrophobic surface: 413.062	Hydrophilic surface: 184.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02984539
PUBCHEM-ZINC03040253