MMsINC Database Search


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MMsINC code: MMs02335217

Type: Ionized
Formula: C₁₆H₂₄NOS+

SMILES:

S=C(OCCC[NH+]1CCCCC1C)c1ccccc1

InChI:

InChI=1/C16H23NOS/c1-14-8-5-6-11-17(14)12-7-13-18-16(19)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0545 kcal/mol

Physical Properties
Molecular Weight: 278.44 g/mol	logS: -4.17652	SlogP: 2.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0571775	Sterimol/B1: 2.42442	Sterimol/B2: 3.51148	Sterimol/B3: 4.58267
Sterimol/B4: 6.32366	Sterimol/L: 16.6318

Surface and Volume Properties
Accessible surface: 567.992	Positive charged surface: 382.028	Negative charged surface: 185.964	Volume: 296.875
Hydrophobic surface: 473.537	Hydrophilic surface: 94.455

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

search links for this molecule:

Parent related molecule:

MMs02335216
NCID-ZINC01706775