MMsINC Database Search


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MMsINC code: MMs02329373

Type: Ionized
Formula: C₁₈H₂₂NO₂S+

SMILES:

S(=O)(=O)(CC[NH+]1CCc2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2S/c1-15-6-8-18(9-7-15)22(20,21)13-12-19-11-10-16-4-2-3-5-17(16)14-19/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2543 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.82476	SlogP: 1.67629	Reactive groups: 0

Topological Properties
Globularity: 0.0603129	Sterimol/B1: 2.88484	Sterimol/B2: 3.63922	Sterimol/B3: 4.83626
Sterimol/B4: 6.49092	Sterimol/L: 17.6296

Surface and Volume Properties
Accessible surface: 584.073	Positive charged surface: 352.795	Negative charged surface: 231.278	Volume: 313.5
Hydrophobic surface: 506.071	Hydrophilic surface: 78.002

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:

MMs02329372
NCID-ZINC01699165