MMsINC Database Search


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MMsINC code: MMs02376280

Type: Ionized
Formula: C₁₆H₂₂NO₂S+

SMILES:

s1c2c(cc1C(OCCC[NH+](CC)CC)=O)cccc2

InChI:

InChI=1/C16H21NO2S/c1-3-17(4-2)10-7-11-19-16(18)15-12-13-8-5-6-9-14(13)20-15/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8273 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -4.14965	SlogP: 2.3729	Reactive groups: 0

Topological Properties
Globularity: 0.0441438	Sterimol/B1: 2.18695	Sterimol/B2: 2.69891	Sterimol/B3: 4.66524
Sterimol/B4: 6.88967	Sterimol/L: 17.8979

Surface and Volume Properties
Accessible surface: 582.833	Positive charged surface: 371.934	Negative charged surface: 205.054	Volume: 300.25
Hydrophobic surface: 484.665	Hydrophilic surface: 98.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02376279
NCID-ZINC01871099