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MMsINC code: MMs00407148

Type: Ionized
Formula: C₁₆H₂₀NO₂S+

SMILES:

s1cccc1COc1ccc(cc1OC)C[NH2+]CC=C

InChI:

InChI=1/C16H19NO2S/c1-3-8-17-11-13-6-7-15(16(10-13)18-2)19-12-14-5-4-9-20-14/h3-7,9-10,17H,1,8,11-12H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8019 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.27255	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0596627	Sterimol/B1: 2.20637	Sterimol/B2: 3.72448	Sterimol/B3: 3.7364
Sterimol/B4: 7.15164	Sterimol/L: 18.1854

Surface and Volume Properties
Accessible surface: 593.023	Positive charged surface: 386.644	Negative charged surface: 206.379	Volume: 296.5
Hydrophobic surface: 497.082	Hydrophilic surface: 95.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00407147
ASINEX-ZINC04942826