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MMsINC code: MMs02311139

Type: Ionized
Formula: C₁₉H₂₄NO₂S+

SMILES:

S(c1ccc(cc1)C(O)CC[NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H23NO2S/c21-19(10-11-20-12-14-22-15-13-20)16-6-8-18(9-7-16)23-17-4-2-1-3-5-17/h1-9,19,21H,10-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3421 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -4.36791	SlogP: 2.2719	Reactive groups: 0

Topological Properties
Globularity: 0.0790668	Sterimol/B1: 2.54335	Sterimol/B2: 3.17699	Sterimol/B3: 4.13036
Sterimol/B4: 7.77534	Sterimol/L: 16.8931

Surface and Volume Properties
Accessible surface: 616.938	Positive charged surface: 427.258	Negative charged surface: 189.68	Volume: 335.625
Hydrophobic surface: 505.995	Hydrophilic surface: 110.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02311138
NCID-ZINC01675860