MMsINC Database Search


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MMsINC code: MMs02625124

Type: Neutral
Formula: C₁₈H₂₂NO₃S+

SMILES:

s1cccc1C(O)(C(OC1CC[N+](C1)(C)C)=O)c1ccccc1

InChI:

InChI=1/C18H22NO3S/c1-19(2)11-10-15(13-19)22-17(20)18(21,16-9-6-12-23-16)14-7-4-3-5-8-14/h3-9,12,15,21H,10-11,13H2,1-2H3/q+1/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.357 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.25676	SlogP: 2.6874	Reactive groups: 0

Topological Properties
Globularity: 0.124479	Sterimol/B1: 2.97601	Sterimol/B2: 3.83719	Sterimol/B3: 4.00749
Sterimol/B4: 7.63661	Sterimol/L: 14.96

Surface and Volume Properties
Accessible surface: 576.482	Positive charged surface: 391.21	Negative charged surface: 185.271	Volume: 320.75
Hydrophobic surface: 484.2	Hydrophilic surface: 92.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.